1-(3-chloro-4-methoxyphenyl)heptan-1-one

C14H19ClO2 — CID 114752126

IUPAC1-(3-chloro-4-methoxyphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-3-4-5-6-7-13(16)11-8-9-14(17-2)12(15)10-11/h8-10H,3-7H2,1-2H3
InChIKeyJBRICZQTFNBWJM-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.50
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)heptan-1-one

1-(3-chloro-4-methoxyphenyl)heptan-1-one (PubChem CID 114752126) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)heptan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)heptan-1-one
PubChem CID114752126
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-3-4-5-6-7-13(16)11-8-9-14(17-2)12(15)10-11/h8-10H,3-7H2,1-2H3
InChIKeyJBRICZQTFNBWJM-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(4-chloro-3-methoxyphenyl)pentan-1-one
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1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)heptan-1-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)heptan-1-one (CID 114752126) is 1-(3-chloro-4-methoxyphenyl)heptan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)heptan-1-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)heptan-1-one is CCCCCCC(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)heptan-1-one?
The InChIKey is JBRICZQTFNBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-3-4-5-6-7-13(16)11-8-9-14(17-2)12(15)10-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)heptan-1-one?
1-(3-chloro-4-methoxyphenyl)heptan-1-one has a molecular weight of 254.76 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)heptan-1-one is sourced from PubChem (CID 114752126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).