(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

C30H27ClO2 — CID 161121134

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\C1=C(C)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl
InChIInChI=1S/C30H27ClO2/c1-4-24(26-15-9-19(2)17-28(26)31)30(22-13-10-21(11-14-22)12-16-29(32)33)27-18-23-7-5-6-8-25(23)20(27)3/h5-17H,4,18H2,1-3H3,(H,32,33)/b16-12+,30-24+
InChIKeyUOAJZVMPEKDRHK-COHIKYHCSA-N
MW455.00 g/mol
LogP8.10
Rot. Bonds6

About (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 161121134) has the molecular formula C30H27ClO2 and a molecular weight of 455.00 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID161121134
Molecular FormulaC30H27ClO2
Molecular Weight455.00 g/mol
Exact Mass454.17
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\C1=C(C)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl
InChIInChI=1S/C30H27ClO2/c1-4-24(26-15-9-19(2)17-28(26)31)30(22-13-10-21(11-14-22)12-16-29(32)33)27-18-23-7-5-6-8-25(23)20(27)3/h5-17H,4,18H2,1-3H3,(H,32,33)/b16-12+,30-24+
InChIKeyUOAJZVMPEKDRHK-COHIKYHCSA-N
XLogP8.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 161419903
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 157434237
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide
CID 157434236
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 161462643
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445450
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445449
(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 88587559
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid
CID 137451919
(E)-3-[4-[(E)-2-(2,4-dichlorophenyl)-1-(7-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793533
3-[4-[2-(2-chlorophenyl)-1-(1H-indazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799920

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 161121134) is (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\C1=C(C)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UOAJZVMPEKDRHK-COHIKYHCSA-N. The full InChI is InChI=1S/C30H27ClO2/c1-4-24(26-15-9-19(2)17-28(26)31)30(22-13-10-21(11-14-22)12-16-29(32)33)27-18-23-7-5-6-8-25(23)20(27)3/h5-17H,4,18H2,1-3H3,(H,32,33)/b16-12+,30-24+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 455.00 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 161121134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).