ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7039926

COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Cl

Chemical ID:

7039926

Name [?]:

[4-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-methoxybenzoate

SMILES [?]:

COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,19,5,6,4,20,14,25,29,26,28,21,13,16,8,15,24,7,27,3,22,12,17,9,30,23,10,2,18,11/E:(8,9)(10,11)/rA:30nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClO₅
All Atoms:	49
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4786
Area:	677.494
Solvation:	-5.45878
Coulombic:	-45.7796

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:	5.53
LogP (Chemaxon):	5.25

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