2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H23ClN2O4 — CID 123253420

IUPAC2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1ccc(C=C(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-21-10-6-17(7-11-21)14-23(22-4-2-3-5-24(22)27)26(31)29-13-12-18-8-9-19(25(30)28-32)15-20(18)16-29/h2-11,14-15,32H,12-13,16H2,1H3,(H,28,30)
InChIKeyXQEZJDIZNJMCOF-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.59
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 123253420) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID123253420
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1ccc(C=C(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-21-10-6-17(7-11-21)14-23(22-4-2-3-5-24(22)27)26(31)29-13-12-18-8-9-19(25(30)28-32)15-20(18)16-29/h2-11,14-15,32H,12-13,16H2,1H3,(H,28,30)
InChIKeyXQEZJDIZNJMCOF-UHFFFAOYSA-N
XLogP4.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[3-(4-methylphenyl)-2-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680168
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
N-hydroxy-2-[3-phenyl-2-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 123238274
2-[(E)-3-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71454842
2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680244
2-[(Z)-2-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 88923110
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
N-hydroxy-6-(4-methoxybenzoyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 56847164
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791
5-[(Z)-2,3-diphenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 88923075
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 123253420) is 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1ccc(C=C(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccccc2Cl)cc1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is XQEZJDIZNJMCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-33-21-10-6-17(7-11-21)14-23(22-4-2-3-5-24(22)27)26(31)29-13-12-18-8-9-19(25(30)28-32)15-20(18)16-29/h2-11,14-15,32H,12-13,16H2,1H3,(H,28,30).
What are the key properties of 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 462.93 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123253420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).