[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate

C20H23ClO2 — CID 23597760

IUPAC[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(CC(C)CC)cc2)c(Cl)c1
InChIInChI=1S/C20H23ClO2/c1-4-14(3)12-16-6-9-17(10-7-16)23-20(22)18-11-8-15(5-2)13-19(18)21/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyDAOPXEMEBWQMIG-UHFFFAOYSA-N
MW330.86 g/mol
LogP5.71
Rot. Bonds6

About [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate

[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate (PubChem CID 23597760) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate.

Molecular Properties

Compound Name[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
PubChem CID23597760
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(CC(C)CC)cc2)c(Cl)c1
InChIInChI=1S/C20H23ClO2/c1-4-14(3)12-16-6-9-17(10-7-16)23-20(22)18-11-8-15(5-2)13-19(18)21/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyDAOPXEMEBWQMIG-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate
CID 145377014
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate?
The IUPAC name of [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate (CID 23597760) is [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate.
What is the SMILES notation for [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate?
The canonical SMILES for [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(CC(C)CC)cc2)c(Cl)c1.
What is the InChIKey of [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate?
The InChIKey is DAOPXEMEBWQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-4-14(3)12-16-6-9-17(10-7-16)23-20(22)18-11-8-15(5-2)13-19(18)21/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate?
[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate has a molecular weight of 330.86 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate is sourced from PubChem (CID 23597760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).