1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate

C19H21ClO3 — CID 71145577

IUPAC1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate
SMILESCCCC(COc1ccc(C)cc1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H21ClO3/c1-3-5-18(13-22-17-10-8-14(2)9-11-17)23-19(21)15-6-4-7-16(20)12-15/h4,6-12,18H,3,5,13H2,1-2H3
InChIKeyVEPRPMSVMCONDP-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.05
Rot. Bonds7

About 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate

1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate (PubChem CID 71145577) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate.

Molecular Properties

Compound Name1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate
PubChem CID71145577
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate
SMILESCCCC(COc1ccc(C)cc1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H21ClO3/c1-3-5-18(13-22-17-10-8-14(2)9-11-17)23-19(21)15-6-4-7-16(20)12-15/h4,6-12,18H,3,5,13H2,1-2H3
InChIKeyVEPRPMSVMCONDP-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
tetradecan-4-yl 3-methylbenzoate
CID 531571
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
1-(3-chlorophenyl)-2-hydroxypentan-1-one
CID 67470935

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate?
The IUPAC name of 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate (CID 71145577) is 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate.
What is the SMILES notation for 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate?
The canonical SMILES for 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate is CCCC(COc1ccc(C)cc1)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate?
The InChIKey is VEPRPMSVMCONDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-3-5-18(13-22-17-10-8-14(2)9-11-17)23-19(21)15-6-4-7-16(20)12-15/h4,6-12,18H,3,5,13H2,1-2H3.
What are the key properties of 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate?
1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate has a molecular weight of 332.83 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate is sourced from PubChem (CID 71145577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).