2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C24H27NO3 — CID 135401399

IUPAC2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C24H27NO3/c1-3-4-12-20(25-19-13-8-9-14-23(19)28-2)24-21(26)15-18(16-22(24)27)17-10-6-5-7-11-17/h5-11,13-14,18,26H,3-4,12,15-16H2,1-2H3/b25-20+
InChIKeyFDOPIGXRPCRIOM-LKUDQCMESA-N
MW377.48 g/mol
LogP5.92
Rot. Bonds7

About 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135401399) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135401399
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C24H27NO3/c1-3-4-12-20(25-19-13-8-9-14-23(19)28-2)24-21(26)15-18(16-22(24)27)17-10-6-5-7-11-17/h5-11,13-14,18,26H,3-4,12,15-16H2,1-2H3/b25-20+
InChIKeyFDOPIGXRPCRIOM-LKUDQCMESA-N
XLogP5.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135401399) is 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCCC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is FDOPIGXRPCRIOM-LKUDQCMESA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-4-12-20(25-19-13-8-9-14-23(19)28-2)24-21(26)15-18(16-22(24)27)17-10-6-5-7-11-17/h5-11,13-14,18,26H,3-4,12,15-16H2,1-2H3/b25-20+.
What are the key properties of 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 377.48 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-butyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135401399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).