(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate

C23H27ClO4 — CID 54318084

IUPAC(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
SMILESCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)CC(C)C)cc2)cc1
InChIInChI=1S/C23H27ClO4/c1-4-5-22(25)28-21-12-10-18(11-13-21)17-6-8-19(9-7-17)23(26)27-15-20(24)14-16(2)3/h6-13,16,20H,4-5,14-15H2,1-3H3
InChIKeySPRAKWAKUQJMGD-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.87
Rot. Bonds9

About (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate

(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate (PubChem CID 54318084) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate.

Molecular Properties

Compound Name(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
PubChem CID54318084
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
SMILESCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)CC(C)C)cc2)cc1
InChIInChI=1S/C23H27ClO4/c1-4-5-22(25)28-21-12-10-18(11-13-21)17-6-8-19(9-7-17)23(26)27-15-20(24)14-16(2)3/h6-13,16,20H,4-5,14-15H2,1-3H3
InChIKeySPRAKWAKUQJMGD-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
CID 14007875
(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
(2-chloro-3-phenylpropyl) 4-(4-undecanoyloxyphenyl)benzoate
CID 54196552
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
CID 54314408
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
CID 139679168
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate?
The IUPAC name of (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate (CID 54318084) is (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate.
What is the SMILES notation for (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate?
The canonical SMILES for (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate is CCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(Cl)CC(C)C)cc2)cc1.
What is the InChIKey of (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate?
The InChIKey is SPRAKWAKUQJMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-4-5-22(25)28-21-12-10-18(11-13-21)17-6-8-19(9-7-17)23(26)27-15-20(24)14-16(2)3/h6-13,16,20H,4-5,14-15H2,1-3H3.
What are the key properties of (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate?
(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate has a molecular weight of 402.92 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate is sourced from PubChem (CID 54318084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).