[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate

C32H38O6 — CID 102503307

IUPAC[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H38O6/c1-3-4-5-6-7-8-9-10-23-36-29-19-13-27(14-20-29)32(34)38-30-21-15-26(16-22-30)31(33)37-24-25-11-17-28(35-2)18-12-25/h11-22H,3-10,23-24H2,1-2H3
InChIKeyXXQANQGAFVWHDM-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.79
Rot. Bonds16

About [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate

[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate (PubChem CID 102503307) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
PubChem CID102503307
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H38O6/c1-3-4-5-6-7-8-9-10-23-36-29-19-13-27(14-20-29)32(34)38-30-21-15-26(16-22-30)31(33)37-24-25-11-17-28(35-2)18-12-25/h11-22H,3-10,23-24H2,1-2H3
InChIKeyXXQANQGAFVWHDM-UHFFFAOYSA-N
XLogP7.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
CID 43836098
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(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-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate (CID 102503307) is [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate?
The InChIKey is XXQANQGAFVWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c1-3-4-5-6-7-8-9-10-23-36-29-19-13-27(14-20-29)32(34)38-30-21-15-26(16-22-30)31(33)37-24-25-11-17-28(35-2)18-12-25/h11-22H,3-10,23-24H2,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate?
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate has a molecular weight of 518.65 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102503307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).