ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4402147

COc1cccc(c1)C(=O)Oc2ccc(cc2C(=O)C=Cc3ccccc3OC)Cl

Chemical ID:

4402147

Name [?]:

[4-chloro-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate

SMILES [?]:

COc1cccc(c1)C(=O)Oc2ccc(cc2C(=O)C=Cc3ccccc3OC)Cl

InChi [?]:

InChI=1/C24H19ClO5/c1-28-19-8-5-7-17(14-19)24(27)30-23-13-11-18(25)15-20(23)21(26)12-10-16-6-3-4-9-22(16)29-2/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,24,25,5,23,6,4,26,21,14,20,13,8,16,22,7,15,3,17,18,27,12,9,30,19,10,2,28,11/rA:30nCOCCCCCCCOOCCCCCCCOCCCCCCCCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s27;s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClO₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0887
Area:	621.916
Solvation:	-5.4592
Coulombic:	-44.2326

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.857
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.8
LogP (Chemaxon):	5.26

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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