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Chemical ID: 4567201

CCOC(=O)c1ccc(cc1)NC(=O)c2c(c3cc(c(cc3[nH]c2=O)OC)OC)O

Chemical ID:

4567201

Name [?]:

ethyl 4-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)carbonylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)c2c(c3cc(c(cc3[nH]c2=O)OC)OC)O

InChi [?]:

InChI=1/C21H20N2O7/c1-4-30-21(27)11-5-7-12(8-6-11)22-19(25)17-18(24)13-9-15(28-2)16(29-3)10-14(13)23-20(17)26/h5-10H,4H2,1-3H3,(H,22,25)(H2,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,29,27,2,7,11,8,10,18,21,6,9,17,22,19,20,15,16,13,24,4,12,23,30,14,25,5,28,26,3/E:(5,6)(7,8)/rA:30nCCOCOCCCCCCNCOCCCCCCCCNCOOCOCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s22;s15s23;d24;s20;s26;s19;s28;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₇
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.50622
Area:	637.948
Solvation:	-7.44248
Coulombic:	-89.5689

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	412.393
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.4
LogP (Chemaxon):	2.09

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