1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one

C15H21ClO2 — CID 83937509

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C15H21ClO2/c1-4-6-13(17)8-5-7-12-10-14(16)11(2)9-15(12)18-3/h9-10H,4-8H2,1-3H3
InChIKeyXMGBAVFCWOEINQ-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.35
Rot. Bonds7

About 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one

1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one (PubChem CID 83937509) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
PubChem CID83937509
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C15H21ClO2/c1-4-6-13(17)8-5-7-12-10-14(16)11(2)9-15(12)18-3/h9-10H,4-8H2,1-3H3
InChIKeyXMGBAVFCWOEINQ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
CID 112519884
1-(2-chloro-4-methylphenyl)heptan-4-one
CID 106870128
1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
CID 83937570
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
1-(4-chloro-3-methylphenyl)heptan-4-one
CID 83937386
6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139022
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one (CID 83937509) is 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one is CCCC(=O)CCCc1cc(Cl)c(C)cc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one?
The InChIKey is XMGBAVFCWOEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-4-6-13(17)8-5-7-12-10-14(16)11(2)9-15(12)18-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one?
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one has a molecular weight of 268.78 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one is sourced from PubChem (CID 83937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).