1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one

C21H26O2 — CID 83937135

IUPAC1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1ccc(OCc2ccccc2)cc1C
InChIInChI=1S/C21H26O2/c1-3-8-20(22)12-7-11-19-13-14-21(15-17(19)2)23-16-18-9-5-4-6-10-18/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3
InChIKeyGVKHMUKRAVDCFM-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.27
Rot. Bonds9

About 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one

1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one (PubChem CID 83937135) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
PubChem CID83937135
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1ccc(OCc2ccccc2)cc1C
InChIInChI=1S/C21H26O2/c1-3-8-20(22)12-7-11-19-13-14-21(15-17(19)2)23-16-18-9-5-4-6-10-18/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3
InChIKeyGVKHMUKRAVDCFM-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
2-methyl-1-pent-3-ynyl-4-phenylmethoxybenzene
CID 83937148
1-amino-4-(2-methyl-4-phenylmethoxyphenyl)butan-2-ol
CID 83937170
N-methyl-1-(2-methyl-4-phenylmethoxyphenyl)methanamine
CID 82553597
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
1-(2,5-diethoxyphenyl)heptan-4-one
CID 83942828
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
2-methyl-4-phenylmethoxybenzenethiol
CID 142266616
1-butyl-4-phenylmethoxy-2-propoxybenzene
CID 139774121
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one?
The IUPAC name of 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one (CID 83937135) is 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one.
What is the SMILES notation for 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one?
The canonical SMILES for 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one is CCCC(=O)CCCc1ccc(OCc2ccccc2)cc1C.
What is the InChIKey of 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one?
The InChIKey is GVKHMUKRAVDCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-3-8-20(22)12-7-11-19-13-14-21(15-17(19)2)23-16-18-9-5-4-6-10-18/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3.
What are the key properties of 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one?
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one has a molecular weight of 310.44 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one is sourced from PubChem (CID 83937135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).