4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C19H18ClNO2 — CID 2844765

IUPAC4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(C(=O)C=Cc2ccccc2Cl)c2c1CCCC2
InChIInChI=1S/C19H18ClNO2/c1-12-14-7-3-4-8-15(14)18(19(23)21-12)17(22)11-10-13-6-2-5-9-16(13)20/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,21,23)
InChIKeyKGJQQJAVAAIPBN-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.11
Rot. Bonds3

About 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 2844765) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID2844765
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(C(=O)C=Cc2ccccc2Cl)c2c1CCCC2
InChIInChI=1S/C19H18ClNO2/c1-12-14-7-3-4-8-15(14)18(19(23)21-12)17(22)11-10-13-6-2-5-9-16(13)20/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,21,23)
InChIKeyKGJQQJAVAAIPBN-UHFFFAOYSA-N
XLogP4.11
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 2844765) is 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is Cc1[nH]c(=O)c(C(=O)C=Cc2ccccc2Cl)c2c1CCCC2.
What is the InChIKey of 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is KGJQQJAVAAIPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-12-14-7-3-4-8-15(14)18(19(23)21-12)17(22)11-10-13-6-2-5-9-16(13)20/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,21,23).
What are the key properties of 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 327.81 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 2844765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).