(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid

C17H14ClNO2 — CID 114858440

IUPAC(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1N1Cc2ccccc2C1
InChIInChI=1S/C17H14ClNO2/c18-15-7-5-12(6-8-17(20)21)16(9-15)19-10-13-3-1-2-4-14(13)11-19/h1-9H,10-11H2,(H,20,21)/b8-6+
InChIKeyVXHNMNFNVXBOKM-SOFGYWHQSA-N
MW299.76 g/mol
LogP3.96
Rot. Bonds3

About (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid (PubChem CID 114858440) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
PubChem CID114858440
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1N1Cc2ccccc2C1
InChIInChI=1S/C17H14ClNO2/c18-15-7-5-12(6-8-17(20)21)16(9-15)19-10-13-3-1-2-4-14(13)11-19/h1-9H,10-11H2,(H,20,21)/b8-6+
InChIKeyVXHNMNFNVXBOKM-SOFGYWHQSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
CID 76937352
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
CID 114843862
(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid
CID 114858753
(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858719
(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858153
(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858335
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 114858489
2-[5-chloro-2-(chloromethyl)phenyl]-1,3-dihydroisoindole
CID 114846605
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid (CID 114858440) is (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)cc1N1Cc2ccccc2C1.
What is the InChIKey of (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is VXHNMNFNVXBOKM-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-15-7-5-12(6-8-17(20)21)16(9-15)19-10-13-3-1-2-4-14(13)11-19/h1-9H,10-11H2,(H,20,21)/b8-6+.
What are the key properties of (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 299.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).