[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate

C35H46O4 — CID 59933307

IUPAC[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O4/c1-3-5-7-9-10-11-12-14-28-38-33-23-19-31(20-24-33)35(36)39-34-25-17-30(18-26-34)29-15-21-32(22-16-29)37-27-13-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKeyQHIWYZUOQSAZQZ-UHFFFAOYSA-N
MW530.75 g/mol
LogP10.05
Rot. Bonds19

About [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate (PubChem CID 59933307) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
PubChem CID59933307
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Name[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H46O4/c1-3-5-7-9-10-11-12-14-28-38-33-23-19-31(20-24-33)35(36)39-34-25-17-30(18-26-34)29-15-21-32(22-16-29)37-27-13-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKeyQHIWYZUOQSAZQZ-UHFFFAOYSA-N
XLogP10.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(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
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate?
The IUPAC name of [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate (CID 59933307) is [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate?
The InChIKey is QHIWYZUOQSAZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O4/c1-3-5-7-9-10-11-12-14-28-38-33-23-19-31(20-24-33)35(36)39-34-25-17-30(18-26-34)29-15-21-32(22-16-29)37-27-13-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3.
What are the key properties of [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate?
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate has a molecular weight of 530.75 g/mol, XLogP of 10.05, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate is sourced from PubChem (CID 59933307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).