4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one

C20H21NO3 — CID 58882052

IUPAC4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESCc1cccc(/C=C/C(=O)c2c(O)c3c(n(C)c2=O)CCCC3)c1
InChIInChI=1S/C20H21NO3/c1-13-6-5-7-14(12-13)10-11-17(22)18-19(23)15-8-3-4-9-16(15)21(2)20(18)24/h5-7,10-12,23H,3-4,8-9H2,1-2H3/b11-10+
InChIKeySVGCMRPQFALRSU-ZHACJKMWSA-N
MW323.39 g/mol
LogP3.17
Rot. Bonds3

About 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one

4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 58882052) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID58882052
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESCc1cccc(/C=C/C(=O)c2c(O)c3c(n(C)c2=O)CCCC3)c1
InChIInChI=1S/C20H21NO3/c1-13-6-5-7-14(12-13)10-11-17(22)18-19(23)15-8-3-4-9-16(15)21(2)20(18)24/h5-7,10-12,23H,3-4,8-9H2,1-2H3/b11-10+
InChIKeySVGCMRPQFALRSU-ZHACJKMWSA-N
XLogP3.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one (CID 58882052) is 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one is Cc1cccc(/C=C/C(=O)c2c(O)c3c(n(C)c2=O)CCCC3)c1.
What is the InChIKey of 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is SVGCMRPQFALRSU-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-6-5-7-14(12-13)10-11-17(22)18-19(23)15-8-3-4-9-16(15)21(2)20(18)24/h5-7,10-12,23H,3-4,8-9H2,1-2H3/b11-10+.
What are the key properties of 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one?
4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 58882052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).