(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one

C20H19NO2 — CID 40511472

IUPAC(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
SMILESCC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H19NO2/c1-14(22)15-7-9-18(10-8-15)21-19-11-17(12-20(23)13-19)16-5-3-2-4-6-16/h2-10,13,17,21H,11-12H2,1H3/t17-/m0/s1
InChIKeyNBUBXNPNUAUGAE-KRWDZBQOSA-N
MW305.38 g/mol
LogP4.33
Rot. Bonds4

About (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one

(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one (PubChem CID 40511472) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
PubChem CID40511472
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
SMILESCC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H19NO2/c1-14(22)15-7-9-18(10-8-15)21-19-11-17(12-20(23)13-19)16-5-3-2-4-6-16/h2-10,13,17,21H,11-12H2,1H3/t17-/m0/s1
InChIKeyNBUBXNPNUAUGAE-KRWDZBQOSA-N
XLogP4.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one (CID 40511472) is (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one is CC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is NBUBXNPNUAUGAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO2/c1-14(22)15-7-9-18(10-8-15)21-19-11-17(12-20(23)13-19)16-5-3-2-4-6-16/h2-10,13,17,21H,11-12H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one?
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 305.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 40511472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).