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Chemical ID: 4224447

CCOc1cc(cc(c1O)Cl)C2C3=C(CCCC3=O)NC(=C2C(=O)OCc4ccc(cc4)OC)C

Chemical ID:

4224447

Name [?]:

(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxy-phenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

SMILES [?]:

CCOc1cc(cc(c1O)Cl)C2C3=C(CCCC3=O)NC(=C2C(=O)OCc4ccc(cc4)OC)C

InChi [?]:

InChI=1/C27H28ClNO6/c1-4-34-22-13-17(12-19(28)26(22)31)24-23(15(2)29-20-6-5-7-21(30)25(20)24)27(32)35-14-16-8-10-18(33-3)11-9-16/h8-13,24,29,31H,4-7,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,35,34,2,16,15,17,28,32,29,31,7,5,26,21,27,6,30,8,14,18,4,22,12,13,9,23,11,20,19,10,24,33,3,25/E:(8,9)(10,11)/rA:35cCCOCCCCCCOClCCCCCCCONCCCOOCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s6;s12;d13;s14;s15;s16;s13s17;d18;s14;s20;s12d21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈ClNO₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.58873
Area:	646.921
Solvation:	-6.58429
Coulombic:	-68.8787

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.967
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.37
LogP (Chemaxon):	2.85

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value