3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one

C18H19ClO3 — CID 82185007

IUPAC3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
SMILESCOc1cc(CC(Cl)C(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C18H19ClO3/c1-13(20)16(19)10-15-8-9-17(18(11-15)21-2)22-12-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3
InChIKeyJFAIZYNUNPCGEX-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.01
Rot. Bonds7

About 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one

3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one (PubChem CID 82185007) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
PubChem CID82185007
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
SMILESCOc1cc(CC(Cl)C(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C18H19ClO3/c1-13(20)16(19)10-15-8-9-17(18(11-15)21-2)22-12-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3
InChIKeyJFAIZYNUNPCGEX-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-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

3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
CID 90151087
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
4-(2,2-dimethoxy-2-tritioethyl)-2-methoxy-1-phenylmethoxybenzene
CID 10780824
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one?
The IUPAC name of 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one (CID 82185007) is 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one.
What is the SMILES notation for 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one?
The canonical SMILES for 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one is COc1cc(CC(Cl)C(C)=O)ccc1OCc1ccccc1.
What is the InChIKey of 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one?
The InChIKey is JFAIZYNUNPCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-13(20)16(19)10-15-8-9-17(18(11-15)21-2)22-12-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3.
What are the key properties of 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one?
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one has a molecular weight of 318.80 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one is sourced from PubChem (CID 82185007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).