1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one

C27H29ClO — CID 54348896

IUPAC1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one
SMILESCC(C)CC(CCCc1ccccc1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClO/c1-20(2)19-25(10-6-9-21-7-4-3-5-8-21)27(29)24-13-11-22(12-14-24)23-15-17-26(28)18-16-23/h3-5,7-8,11-18,20,25H,6,9-10,19H2,1-2H3
InChIKeyUEGXHECOENFAPC-UHFFFAOYSA-N
MW404.98 g/mol
LogP7.87
Rot. Bonds9

About 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one

1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one (PubChem CID 54348896) has the molecular formula C27H29ClO and a molecular weight of 404.98 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one
PubChem CID54348896
Molecular FormulaC27H29ClO
Molecular Weight404.98 g/mol
Exact Mass404.19
IUPAC Name1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one
SMILESCC(C)CC(CCCc1ccccc1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClO/c1-20(2)19-25(10-6-9-21-7-4-3-5-8-21)27(29)24-13-11-22(12-14-24)23-15-17-26(28)18-16-23/h3-5,7-8,11-18,20,25H,6,9-10,19H2,1-2H3
InChIKeyUEGXHECOENFAPC-UHFFFAOYSA-N
XLogP7.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.98
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
CID 119252864
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
2-benzyl-4-methylpentanoic acid
CID 15416243
5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 154249541
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
3-phenylpropyl 4-chlorobenzoate
CID 576426
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
3-methyl-6-phenylhexan-2-one
CID 59396975

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one (CID 54348896) is 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one is CC(C)CC(CCCc1ccccc1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one?
The InChIKey is UEGXHECOENFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO/c1-20(2)19-25(10-6-9-21-7-4-3-5-8-21)27(29)24-13-11-22(12-14-24)23-15-17-26(28)18-16-23/h3-5,7-8,11-18,20,25H,6,9-10,19H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one?
1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one has a molecular weight of 404.98 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one is sourced from PubChem (CID 54348896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).