ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040257

COc1cc(ccc1OC(=O)C=Cc2ccccc2)C=CC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

7040257

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OC(=O)C=Cc2ccccc2)C=CC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C31H24O4/c1-34-30-22-24(13-20-29(30)35-31(33)21-14-23-8-4-2-5-9-23)12-19-28(32)27-17-15-26(16-18-27)25-10-6-3-7-11-25/h2-22H,1H3

InChi Info:

AuxInfo=1/0/N:1,17,33,16,18,32,34,15,19,31,35,20,6,13,26,28,25,29,21,7,12,4,14,5,30,27,24,22,8,3,10,23,11,2,9/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:35nCOCCCCCCOCOCCCCCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s5;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₄O₄
All Atoms:	59
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8515
Area:	753.987
Solvation:	-4.99818
Coulombic:	-40.613

Bond Count [?]

All:	38
Single:	22
Double:	16
Rotors:	9
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	460.52
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.21
LogP (Chemaxon):	7.26

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