1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one

C27H20Cl3NO — CID 2865294

IUPAC1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1Cl)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C27H20Cl3NO/c28-19-11-7-17(8-12-19)27-21-5-2-4-20(21)22-15-18(9-13-24(22)31-27)25(32)14-10-16-3-1-6-23(29)26(16)30/h1-4,6-15,20-21,27,31H,5H2
InChIKeyHTYLLRXUMGOQFV-UHFFFAOYSA-N
MW480.82 g/mol
LogP8.37
Rot. Bonds4

About 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one

1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one (PubChem CID 2865294) has the molecular formula C27H20Cl3NO and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
PubChem CID2865294
Molecular FormulaC27H20Cl3NO
Molecular Weight480.82 g/mol
Exact Mass479.06
IUPAC Name1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1Cl)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C27H20Cl3NO/c28-19-11-7-17(8-12-19)27-21-5-2-4-20(21)22-15-18(9-13-24(22)31-27)25(32)14-10-16-3-1-6-23(29)26(16)30/h1-4,6-15,20-21,27,31H,5H2
InChIKeyHTYLLRXUMGOQFV-UHFFFAOYSA-N
XLogP8.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 5342361
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386992
(3aR,4R,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386991
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11885447
(3aR,4R,9bS)-4-(4-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880302
(3aS,4S,9bS)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11874866
[(3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
CID 7897260
[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 51681704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one (CID 2865294) is 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1Cl)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1)N2.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
The InChIKey is HTYLLRXUMGOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3NO/c28-19-11-7-17(8-12-19)27-21-5-2-4-20(21)22-15-18(9-13-24(22)31-27)25(32)14-10-16-3-1-6-23(29)26(16)30/h1-4,6-15,20-21,27,31H,5H2.
What are the key properties of 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one?
1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one has a molecular weight of 480.82 g/mol, XLogP of 8.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 2865294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).