methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate

C19H25ClO4 — CID 146507131

IUPACmethyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate
SMILESCCCCOc1ccc(C(CC2CCC(=O)C2)C(=O)OC)cc1Cl
InChIInChI=1S/C19H25ClO4/c1-3-4-9-24-18-8-6-14(12-17(18)20)16(19(22)23-2)11-13-5-7-15(21)10-13/h6,8,12-13,16H,3-5,7,9-11H2,1-2H3
InChIKeyWQZBGRFKRWFZSL-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.53
Rot. Bonds8

About methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate

methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate (PubChem CID 146507131) has the molecular formula C19H25ClO4 and a molecular weight of 352.86 g/mol. Its IUPAC name is methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate
PubChem CID146507131
Molecular FormulaC19H25ClO4
Molecular Weight352.86 g/mol
Exact Mass352.14
IUPAC Namemethyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate
SMILESCCCCOc1ccc(C(CC2CCC(=O)C2)C(=O)OC)cc1Cl
InChIInChI=1S/C19H25ClO4/c1-3-4-9-24-18-8-6-14(12-17(18)20)16(19(22)23-2)11-13-5-7-15(21)10-13/h6,8,12-13,16H,3-5,7,9-11H2,1-2H3
InChIKeyWQZBGRFKRWFZSL-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate 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

2-(3-chloro-4-methylsulfanylphenyl)-3-(3-oxocyclopentyl)propanoic acid
CID 73030887
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene
CID 59690979
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
CID 70260779
3-chloro-4-dodecoxybenzamide
CID 172740881
2-(4-cyclopropylsulfanylphenyl)-N-hept-1-en-2-yl-3-(3-oxocyclopentyl)propanamide
CID 143451038
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
CID 67189628

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate?
The IUPAC name of methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate (CID 146507131) is methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate.
What is the SMILES notation for methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate?
The canonical SMILES for methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate is CCCCOc1ccc(C(CC2CCC(=O)C2)C(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate?
The InChIKey is WQZBGRFKRWFZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO4/c1-3-4-9-24-18-8-6-14(12-17(18)20)16(19(22)23-2)11-13-5-7-15(21)10-13/h6,8,12-13,16H,3-5,7,9-11H2,1-2H3.
What are the key properties of methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate?
methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate has a molecular weight of 352.86 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-butoxy-3-chlorophenyl)-3-(3-oxocyclopentyl)propanoate is sourced from PubChem (CID 146507131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).