[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate

C27H35ClO5 — CID 22837086

IUPAC[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
SMILESCCCCCCCCOC(=O)Oc1ccc(-c2ccc(OC(=O)[C@H](Cl)[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C27H35ClO5/c1-4-6-7-8-9-10-19-31-27(30)33-24-17-13-22(14-18-24)21-11-15-23(16-12-21)32-26(29)25(28)20(3)5-2/h11-18,20,25H,4-10,19H2,1-3H3/t20-,25+/m0/s1
InChIKeyXXVWNQJECZGGDD-NBGIEHNGSA-N
MW475.03 g/mol
LogP7.79
Rot. Bonds13

About [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate

[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate (PubChem CID 22837086) has the molecular formula C27H35ClO5 and a molecular weight of 475.03 g/mol. Its IUPAC name is [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
PubChem CID22837086
Molecular FormulaC27H35ClO5
Molecular Weight475.03 g/mol
Exact Mass474.22
IUPAC Name[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
SMILESCCCCCCCCOC(=O)Oc1ccc(-c2ccc(OC(=O)[C@H](Cl)[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C27H35ClO5/c1-4-6-7-8-9-10-19-31-27(30)33-24-17-13-22(14-18-24)21-11-15-23(16-12-21)32-26(29)25(28)20(3)5-2/h11-18,20,25H,4-10,19H2,1-3H3/t20-,25+/m0/s1
InChIKeyXXVWNQJECZGGDD-NBGIEHNGSA-N
XLogP7.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
CID 100938948
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
(4-aminophenyl) decyl carbonate
CID 139745082
[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 22960043
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(4-decylphenyl) heptyl carbonate
CID 118690290

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate?
The IUPAC name of [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate (CID 22837086) is [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate.
What is the SMILES notation for [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate?
The canonical SMILES for [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate is CCCCCCCCOC(=O)Oc1ccc(-c2ccc(OC(=O)[C@H](Cl)[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate?
The InChIKey is XXVWNQJECZGGDD-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35ClO5/c1-4-6-7-8-9-10-19-31-27(30)33-24-17-13-22(14-18-24)21-11-15-23(16-12-21)32-26(29)25(28)20(3)5-2/h11-18,20,25H,4-10,19H2,1-3H3/t20-,25+/m0/s1.
What are the key properties of [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate?
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate has a molecular weight of 475.03 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate is sourced from PubChem (CID 22837086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).