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Chemical ID: 7040187

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Cl

Chemical ID:

7040187

Name [?]:

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

SMILES [?]:

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C27H25ClO4/c1-27(2,3)21-11-7-20(8-12-21)26(30)32-24-16-6-18(17-25(24)31-4)5-15-23(29)19-9-13-22(28)14-10-19/h5-17H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,4,21,22,16,7,9,27,31,6,10,28,30,23,15,18,17,26,8,5,29,24,14,19,11,2,32,25,12,20,13/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCCCOOCCCCCCOCCCCOCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClO₄
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8782
Area:	719.32
Solvation:	-4.10481
Coulombic:	-40.4625

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.938
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.44
LogP (Chemaxon):	7.13

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