(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one

C24H27NO3 — CID 135622882

IUPAC(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
SMILESCCCC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N/c1ccc(OC)cc1
InChIInChI=1S/C24H27NO3/c1-3-4-10-22(26)24-21(25-19-11-13-20(28-2)14-12-19)15-18(16-23(24)27)17-8-6-5-7-9-17/h5-9,11-14,18,26H,3-4,10,15-16H2,1-2H3/b24-22+,25-21+/t18-/m0/s1
InChIKeyYWZXPBQKPHIETH-QYJOBANUSA-N
MW377.48 g/mol
LogP5.92
Rot. Bonds6

About (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one

(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one (PubChem CID 135622882) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
PubChem CID135622882
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
SMILESCCCC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N/c1ccc(OC)cc1
InChIInChI=1S/C24H27NO3/c1-3-4-10-22(26)24-21(25-19-11-13-20(28-2)14-12-19)15-18(16-23(24)27)17-8-6-5-7-9-17/h5-9,11-14,18,26H,3-4,10,15-16H2,1-2H3/b24-22+,25-21+/t18-/m0/s1
InChIKeyYWZXPBQKPHIETH-QYJOBANUSA-N
XLogP5.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
CID 135488377
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
CID 135608889
3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540329
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
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CID 41068725
(6S,9R)-5-hexanoyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40994866
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 136749205
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
The IUPAC name of (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one (CID 135622882) is (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
The canonical SMILES for (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one is CCCC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N/c1ccc(OC)cc1.
What is the InChIKey of (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
The InChIKey is YWZXPBQKPHIETH-QYJOBANUSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-4-10-22(26)24-21(25-19-11-13-20(28-2)14-12-19)15-18(16-23(24)27)17-8-6-5-7-9-17/h5-9,11-14,18,26H,3-4,10,15-16H2,1-2H3/b24-22+,25-21+/t18-/m0/s1.
What are the key properties of (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one has a molecular weight of 377.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135622882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).