[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate

C24H31ClO3 — CID 54381602

IUPAC[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)[C@@H](C)Cl)cc2)cc1
InChIInChI=1S/C24H31ClO3/c1-3-4-5-6-7-8-9-18-27-22-14-10-20(11-15-22)21-12-16-23(17-13-21)28-24(26)19(2)25/h10-17,19H,3-9,18H2,1-2H3/t19-/m1/s1
InChIKeyVAHNJIKRPZFGFB-LJQANCHMSA-N
MW402.96 g/mol
LogP7.02
Rot. Bonds12

About [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate

[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate (PubChem CID 54381602) has the molecular formula C24H31ClO3 and a molecular weight of 402.96 g/mol. Its IUPAC name is [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate.

Molecular Properties

Compound Name[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
PubChem CID54381602
Molecular FormulaC24H31ClO3
Molecular Weight402.96 g/mol
Exact Mass402.20
IUPAC Name[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)[C@@H](C)Cl)cc2)cc1
InChIInChI=1S/C24H31ClO3/c1-3-4-5-6-7-8-9-18-27-22-14-10-20(11-15-22)21-12-16-23(17-13-21)28-24(26)19(2)25/h10-17,19H,3-9,18H2,1-2H3/t19-/m1/s1
InChIKeyVAHNJIKRPZFGFB-LJQANCHMSA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.96
LogP ≤ 57.02
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-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
CID 54398118
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate?
The IUPAC name of [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate (CID 54381602) is [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate.
What is the SMILES notation for [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate?
The canonical SMILES for [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate is CCCCCCCCCOc1ccc(-c2ccc(OC(=O)[C@@H](C)Cl)cc2)cc1.
What is the InChIKey of [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate?
The InChIKey is VAHNJIKRPZFGFB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31ClO3/c1-3-4-5-6-7-8-9-18-27-22-14-10-20(11-15-22)21-12-16-23(17-13-21)28-24(26)19(2)25/h10-17,19H,3-9,18H2,1-2H3/t19-/m1/s1.
What are the key properties of [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate?
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate has a molecular weight of 402.96 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate is sourced from PubChem (CID 54381602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).