[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate

C22H27ClO3 — CID 54233464

IUPAC[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)cc1
InChIInChI=1S/C22H27ClO3/c1-4-5-14-25-19-10-6-17(7-11-19)18-8-12-20(13-9-18)26-22(24)21(23)15-16(2)3/h6-13,16,21H,4-5,14-15H2,1-3H3
InChIKeyQKWZHYVQRCJRLJ-UHFFFAOYSA-N
MW374.91 g/mol
LogP6.09
Rot. Bonds9

About [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate

[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate (PubChem CID 54233464) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate.

Molecular Properties

Compound Name[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
PubChem CID54233464
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Name[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)cc1
InChIInChI=1S/C22H27ClO3/c1-4-5-14-25-19-10-6-17(7-11-19)18-8-12-20(13-9-18)26-22(24)21(23)15-16(2)3/h6-13,16,21H,4-5,14-15H2,1-3H3
InChIKeyQKWZHYVQRCJRLJ-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
CID 54398118
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
CID 100938948
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-[4-(4-cyano-4-nonylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646114
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646115
bis(4-butoxyphenyl) 2-methylbutanedioate
CID 139759305

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate?
The IUPAC name of [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate (CID 54233464) is [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate.
What is the SMILES notation for [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate?
The canonical SMILES for [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate is CCCCOc1ccc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)cc1.
What is the InChIKey of [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate?
The InChIKey is QKWZHYVQRCJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-4-5-14-25-19-10-6-17(7-11-19)18-8-12-20(13-9-18)26-22(24)21(23)15-16(2)3/h6-13,16,21H,4-5,14-15H2,1-3H3.
What are the key properties of [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate?
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate has a molecular weight of 374.91 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate is sourced from PubChem (CID 54233464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).