(Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen

C31H46O2 — CID 171562984

IUPAC(Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen
SMILESCC1CCCCCC1.CCC/C=C(/CCC(=O)Cc1cccc(OC)c1)c1ccccc1C.[H][H]
InChIInChI=1S/C23H28O2.C8H16.H2/c1-4-5-11-20(23-13-7-6-9-18(23)2)14-15-21(24)16-19-10-8-12-22(17-19)25-3;1-8-6-4-2-3-5-7-8;/h6-13,17H,4-5,14-16H2,1-3H3;8H,2-7H2,1H3;1H/b20-11-;;
InChIKeyYRPMLGNPYWDCGO-ARFXNZMASA-N
MW450.71 g/mol
LogP9.00
Rot. Bonds9

About (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen

(Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen (PubChem CID 171562984) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen.

Molecular Properties

Compound Name(Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen
PubChem CID171562984
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name(Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen
SMILESCC1CCCCCC1.CCC/C=C(/CCC(=O)Cc1cccc(OC)c1)c1ccccc1C.[H][H]
InChIInChI=1S/C23H28O2.C8H16.H2/c1-4-5-11-20(23-13-7-6-9-18(23)2)14-15-21(24)16-19-10-8-12-22(17-19)25-3;1-8-6-4-2-3-5-7-8;/h6-13,17H,4-5,14-16H2,1-3H3;8H,2-7H2,1H3;1H/b20-11-;;
InChIKeyYRPMLGNPYWDCGO-ARFXNZMASA-N
XLogP9.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-(3-methoxyphenyl)propan-2-one
CID 61077701
1-(3-methoxyphenyl)-3-(2-methylphenyl)propan-2-one
CID 61263840
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
5-ethoxy-1-(3-methoxyphenyl)pentan-2-one
CID 105088612
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
5-hydroxy-1-(3-methoxyphenyl)pentan-2-one
CID 106677432
1-[1-(aminomethyl)cyclohexyl]-3-(3-methoxyphenyl)propan-2-one
CID 116614341
1-(2-cyclobutylphenyl)-2-(3-methoxyphenyl)ethanone
CID 114601759
2-(3-methoxyphenyl)-N-[4-(methylamino)cyclohexyl]acetamide
CID 43653164
4-(ethylamino)-1-(3-methoxyphenyl)butan-2-one
CID 116565758
1-(3-methoxyphenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66093415

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen?
The IUPAC name of (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen (CID 171562984) is (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen.
What is the SMILES notation for (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen?
The canonical SMILES for (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen is CC1CCCCCC1.CCC/C=C(/CCC(=O)Cc1cccc(OC)c1)c1ccccc1C.[H][H].
What is the InChIKey of (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen?
The InChIKey is YRPMLGNPYWDCGO-ARFXNZMASA-N. The full InChI is InChI=1S/C23H28O2.C8H16.H2/c1-4-5-11-20(23-13-7-6-9-18(23)2)14-15-21(24)16-19-10-8-12-22(17-19)25-3;1-8-6-4-2-3-5-7-8;/h6-13,17H,4-5,14-16H2,1-3H3;8H,2-7H2,1H3;1H/b20-11-;;.
What are the key properties of (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen?
(Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen has a molecular weight of 450.71 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-methoxyphenyl)-5-(2-methylphenyl)non-5-en-2-one;methylcycloheptane;molecular hydrogen is sourced from PubChem (CID 171562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).