methyl 4-[4-(1-chlorobutyl)phenyl]butanoate

C15H21ClO2 — CID 10588009

IUPACmethyl 4-[4-(1-chlorobutyl)phenyl]butanoate
SMILESCCCC(Cl)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C15H21ClO2/c1-3-5-14(16)13-10-8-12(9-11-13)6-4-7-15(17)18-2/h8-11,14H,3-7H2,1-2H3
InChIKeyHFGGAVWIUBMHKE-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.26
Rot. Bonds7

About methyl 4-[4-(1-chlorobutyl)phenyl]butanoate

methyl 4-[4-(1-chlorobutyl)phenyl]butanoate (PubChem CID 10588009) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is methyl 4-[4-(1-chlorobutyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-chlorobutyl)phenyl]butanoate
PubChem CID10588009
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Namemethyl 4-[4-(1-chlorobutyl)phenyl]butanoate
SMILESCCCC(Cl)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C15H21ClO2/c1-3-5-14(16)13-10-8-12(9-11-13)6-4-7-15(17)18-2/h8-11,14H,3-7H2,1-2H3
InChIKeyHFGGAVWIUBMHKE-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
CID 10712884
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-[4-(1-azidopropyl)phenyl]butanoate
CID 10635156
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate
CID 139968013
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-chlorobutyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-chlorobutyl)phenyl]butanoate (CID 10588009) is methyl 4-[4-(1-chlorobutyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-chlorobutyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-chlorobutyl)phenyl]butanoate is CCCC(Cl)c1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(1-chlorobutyl)phenyl]butanoate?
The InChIKey is HFGGAVWIUBMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-5-14(16)13-10-8-12(9-11-13)6-4-7-15(17)18-2/h8-11,14H,3-7H2,1-2H3.
What are the key properties of methyl 4-[4-(1-chlorobutyl)phenyl]butanoate?
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate has a molecular weight of 268.78 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-chlorobutyl)phenyl]butanoate is sourced from PubChem (CID 10588009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).