[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate

C30H35ClO3 — CID 129279118

IUPAC[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCl)cc3)cc2)cc1
InChIInChI=1S/C30H35ClO3/c1-2-3-4-5-6-7-8-9-22-33-28-18-14-25(15-19-28)26-16-20-29(21-17-26)34-30(32)27-12-10-24(23-31)11-13-27/h10-21H,2-9,22-23H2,1H3
InChIKeyXJVWZPJYVDPQMD-UHFFFAOYSA-N
MW479.06 g/mol
LogP8.83
Rot. Bonds14

About [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate

[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate (PubChem CID 129279118) has the molecular formula C30H35ClO3 and a molecular weight of 479.06 g/mol. Its IUPAC name is [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
PubChem CID129279118
Molecular FormulaC30H35ClO3
Molecular Weight479.06 g/mol
Exact Mass478.23
IUPAC Name[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCl)cc3)cc2)cc1
InChIInChI=1S/C30H35ClO3/c1-2-3-4-5-6-7-8-9-22-33-28-18-14-25(15-19-28)26-16-20-29(21-17-26)34-30(32)27-12-10-24(23-31)11-13-27/h10-21H,2-9,22-23H2,1H3
InChIKeyXJVWZPJYVDPQMD-UHFFFAOYSA-N
XLogP8.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 58.83
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-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[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
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate?
The IUPAC name of [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate (CID 129279118) is [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate.
What is the SMILES notation for [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate?
The canonical SMILES for [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCl)cc3)cc2)cc1.
What is the InChIKey of [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate?
The InChIKey is XJVWZPJYVDPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClO3/c1-2-3-4-5-6-7-8-9-22-33-28-18-14-25(15-19-28)26-16-20-29(21-17-26)34-30(32)27-12-10-24(23-31)11-13-27/h10-21H,2-9,22-23H2,1H3.
What are the key properties of [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate?
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate has a molecular weight of 479.06 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate is sourced from PubChem (CID 129279118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).