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

C28H22ClFO2 — CID 157434237

IUPAC(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C28H22ClFO2/c1-2-24(25-13-12-23(30)17-26(25)29)28(22-15-20-5-3-4-6-21(20)16-22)19-10-7-18(8-11-19)9-14-27(31)32/h3-15,17H,2,16H2,1H3,(H,31,32)/b14-9+,28-24+
InChIKeyBQXCCWFRHSNXAA-GUSHTPMWSA-N
MW444.93 g/mol
LogP7.54
Rot. Bonds6

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

(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 157434237) has the molecular formula C28H22ClFO2 and a molecular weight of 444.93 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID157434237
Molecular FormulaC28H22ClFO2
Molecular Weight444.93 g/mol
Exact Mass444.13
IUPAC Name(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C28H22ClFO2/c1-2-24(25-13-12-23(30)17-26(25)29)28(22-15-20-5-3-4-6-21(20)16-22)19-10-7-18(8-11-19)9-14-27(31)32/h3-15,17H,2,16H2,1H3,(H,31,32)/b14-9+,28-24+
InChIKeyBQXCCWFRHSNXAA-GUSHTPMWSA-N
XLogP7.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 57.54
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-[(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)-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)-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
6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one
CID 163786202
(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
3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803244
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66806701
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 118870189
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
CID 137445379
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 157434237) is (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is BQXCCWFRHSNXAA-GUSHTPMWSA-N. The full InChI is InChI=1S/C28H22ClFO2/c1-2-24(25-13-12-23(30)17-26(25)29)28(22-15-20-5-3-4-6-21(20)16-22)19-10-7-18(8-11-19)9-14-27(31)32/h3-15,17H,2,16H2,1H3,(H,31,32)/b14-9+,28-24+.
What are the key properties of (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 444.93 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 157434237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).