1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one

C39H46O2 — CID 174915698

IUPAC1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one
SMILESCCCCc1ccc(CC(=O)Cc2cccc(C)c2)cc1.CCCc1ccc(CC(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O.C19H22O/c1-3-4-7-17-9-11-18(12-10-17)14-20(21)15-19-8-5-6-16(2)13-19;1-3-4-16-9-11-18(12-10-16)14-19(20)13-17-7-5-15(2)6-8-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3;5-12H,3-4,13-14H2,1-2H3
InChIKeyITAUNORFHPHLAL-UHFFFAOYSA-N
MW546.80 g/mol
LogP8.99
Rot. Bonds13

About 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one

1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one (PubChem CID 174915698) has the molecular formula C39H46O2 and a molecular weight of 546.80 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one
PubChem CID174915698
Molecular FormulaC39H46O2
Molecular Weight546.80 g/mol
Exact Mass546.35
IUPAC Name1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one
SMILESCCCCc1ccc(CC(=O)Cc2cccc(C)c2)cc1.CCCc1ccc(CC(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O.C19H22O/c1-3-4-7-17-9-11-18(12-10-17)14-20(21)15-19-8-5-6-16(2)13-19;1-3-4-16-9-11-18(12-10-16)14-19(20)13-17-7-5-15(2)6-8-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3;5-12H,3-4,13-14H2,1-2H3
InChIKeyITAUNORFHPHLAL-UHFFFAOYSA-N
XLogP8.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one
CID 174915700
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
2-(4-methylphenyl)-1-(3-propylphenyl)ethanone
CID 116543168
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 147109926
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-4-methylbenzene;formic acid
CID 177221373
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 66065763
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one?
The IUPAC name of 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one (CID 174915698) is 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one?
The canonical SMILES for 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one is CCCCc1ccc(CC(=O)Cc2cccc(C)c2)cc1.CCCc1ccc(CC(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one?
The InChIKey is ITAUNORFHPHLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O.C19H22O/c1-3-4-7-17-9-11-18(12-10-17)14-20(21)15-19-8-5-6-16(2)13-19;1-3-4-16-9-11-18(12-10-16)14-19(20)13-17-7-5-15(2)6-8-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3;5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one?
1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one has a molecular weight of 546.80 g/mol, XLogP of 8.99, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one;1-(4-methylphenyl)-3-(4-propylphenyl)propan-2-one is sourced from PubChem (CID 174915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).