(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one

C26H26O2S — CID 102040409

IUPAC(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one
SMILESCc1ccc(S(=O)/C(=C/CCc2ccccc2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C26H26O2S/c1-21-15-18-24(19-16-21)29(28)26(14-8-13-22-9-4-2-5-10-22)25(27)20-17-23-11-6-3-7-12-23/h2-7,9-12,14-16,18-19H,8,13,17,20H2,1H3/b26-14+
InChIKeyHJYFXNVWIKTKAR-VULFUBBASA-N
MW402.56 g/mol
LogP5.82
Rot. Bonds9

About (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one

(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one (PubChem CID 102040409) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one
PubChem CID102040409
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Name(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one
SMILESCc1ccc(S(=O)/C(=C/CCc2ccccc2)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C26H26O2S/c1-21-15-18-24(19-16-21)29(28)26(14-8-13-22-9-4-2-5-10-22)25(27)20-17-23-11-6-3-7-12-23/h2-7,9-12,14-16,18-19H,8,13,17,20H2,1H3/b26-14+
InChIKeyHJYFXNVWIKTKAR-VULFUBBASA-N
XLogP5.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983
4-chloropent-3-enylbenzene
CID 71383765
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
hydrogen sulfite;3-phenylpropanal
CID 175194079
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
(NE,S)-4-methyl-N-(2-phenylethylidene)benzenesulfinamide
CID 10563115
(Z)-2-(benzenesulfinyl)but-2-enoic acid
CID 15506223
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
4-methyl-N-[oxo-phenyl-[(E)-5-phenylpent-2-en-2-yl]-λ6-sulfanylidene]benzenesulfonamide
CID 134933102

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one?
The IUPAC name of (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one (CID 102040409) is (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one.
What is the SMILES notation for (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one?
The canonical SMILES for (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one is Cc1ccc(S(=O)/C(=C/CCc2ccccc2)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one?
The InChIKey is HJYFXNVWIKTKAR-VULFUBBASA-N. The full InChI is InChI=1S/C26H26O2S/c1-21-15-18-24(19-16-21)29(28)26(14-8-13-22-9-4-2-5-10-22)25(27)20-17-23-11-6-3-7-12-23/h2-7,9-12,14-16,18-19H,8,13,17,20H2,1H3/b26-14+.
What are the key properties of (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one?
(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one has a molecular weight of 402.56 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one is sourced from PubChem (CID 102040409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).