2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18ClNO3 — CID 119195841

IUPAC2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C1CC1c1ccccc1Cl
InChIInChI=1S/C20H18ClNO3/c21-17-8-4-3-7-14(17)15-10-16(15)19(23)22-11-13-6-2-1-5-12(13)9-18(22)20(24)25/h1-8,15-16,18H,9-11H2,(H,24,25)
InChIKeyBBUMGOVOLYJRGL-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.48
Rot. Bonds3

About 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195841) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195841
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C1CC1c1ccccc1Cl
InChIInChI=1S/C20H18ClNO3/c21-17-8-4-3-7-14(17)15-10-16(15)19(23)22-11-13-6-2-1-5-12(13)9-18(22)20(24)25/h1-8,15-16,18H,9-11H2,(H,24,25)
InChIKeyBBUMGOVOLYJRGL-UHFFFAOYSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195841) is 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)C1CC1c1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BBUMGOVOLYJRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c21-17-8-4-3-7-14(17)15-10-16(15)19(23)22-11-13-6-2-1-5-12(13)9-18(22)20(24)25/h1-8,15-16,18H,9-11H2,(H,24,25).
What are the key properties of 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 355.82 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).