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Chemical ID: 7040327

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=CC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

7040327

Name [?]:

[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 2-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=CC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C29H21ClO4/c1-33-28-19-20(12-18-27(28)34-29(32)24-9-5-6-10-25(24)30)11-17-26(31)23-15-13-22(14-16-23)21-7-3-2-4-8-21/h2-19H,1H3

InChi Info:

AuxInfo=1/0/N:1,32,31,33,14,15,30,34,13,16,19,6,25,27,24,28,20,7,4,5,29,26,23,12,17,21,8,3,10,18,22,11,2,9/E:(3,4)(7,8)(13,14)(15,16)/rA:34nCOCCCCCCOCOCCCCCCClCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₁ClO₄
All Atoms:	55
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7706
Area:	731.68
Solvation:	-4.52141
Coulombic:	-40.968

Bond Count [?]

All:	37
Single:	22
Double:	15
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.927
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.56
LogP (Chemaxon):	7.19

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

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Chemical Mix	Source	External ID	Descriptor	Value