3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C26H29NO3 — CID 166639776

IUPAC3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)NC3CCC(C)CC3C2c2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-17-8-14-22-21(16-17)24(19-6-4-3-5-7-19)25(26(29)27-22)23(28)15-11-18-9-12-20(30-2)13-10-18/h3-7,9-13,15,17,21-22,24-25H,8,14,16H2,1-2H3,(H,27,29)/b15-11+
InChIKeyQIIFCKOTWUKLJH-RVDMUPIBSA-N
MW403.52 g/mol
LogP4.61
Rot. Bonds5

About 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 166639776) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID166639776
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)NC3CCC(C)CC3C2c2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-17-8-14-22-21(16-17)24(19-6-4-3-5-7-19)25(26(29)27-22)23(28)15-11-18-9-12-20(30-2)13-10-18/h3-7,9-13,15,17,21-22,24-25H,8,14,16H2,1-2H3,(H,27,29)/b15-11+
InChIKeyQIIFCKOTWUKLJH-RVDMUPIBSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 178201996
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370146
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 170710952
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 121192090
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
CID 123756612
6-[2-(4-methoxyphenyl)ethenyl]-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 171573707
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 166639776) is 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is COc1ccc(/C=C/C(=O)C2C(=O)NC3CCC(C)CC3C2c2ccccc2)cc1.
What is the InChIKey of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is QIIFCKOTWUKLJH-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H29NO3/c1-17-8-14-22-21(16-17)24(19-6-4-3-5-7-19)25(26(29)27-22)23(28)15-11-18-9-12-20(30-2)13-10-18/h3-7,9-13,15,17,21-22,24-25H,8,14,16H2,1-2H3,(H,27,29)/b15-11+.
What are the key properties of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 403.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 166639776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).