(4-heptoxyphenyl) 4-heptoxybenzoate

C27H38O4 — CID 71365288

IUPAC(4-heptoxyphenyl) 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-3-5-7-9-11-21-29-24-15-13-23(14-16-24)27(28)31-26-19-17-25(18-20-26)30-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChIKeyTXVKGDFCALVILQ-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.60
Rot. Bonds16

About (4-heptoxyphenyl) 4-heptoxybenzoate

(4-heptoxyphenyl) 4-heptoxybenzoate (PubChem CID 71365288) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (4-heptoxyphenyl) 4-heptoxybenzoate.

Molecular Properties

Compound Name(4-heptoxyphenyl) 4-heptoxybenzoate
PubChem CID71365288
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(4-heptoxyphenyl) 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-3-5-7-9-11-21-29-24-15-13-23(14-16-24)27(28)31-26-19-17-25(18-20-26)30-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChIKeyTXVKGDFCALVILQ-UHFFFAOYSA-N
XLogP7.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.60
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-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[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-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[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-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of (4-heptoxyphenyl) 4-heptoxybenzoate?
The IUPAC name of (4-heptoxyphenyl) 4-heptoxybenzoate (CID 71365288) is (4-heptoxyphenyl) 4-heptoxybenzoate.
What is the SMILES notation for (4-heptoxyphenyl) 4-heptoxybenzoate?
The canonical SMILES for (4-heptoxyphenyl) 4-heptoxybenzoate is CCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of (4-heptoxyphenyl) 4-heptoxybenzoate?
The InChIKey is TXVKGDFCALVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-3-5-7-9-11-21-29-24-15-13-23(14-16-24)27(28)31-26-19-17-25(18-20-26)30-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3.
What are the key properties of (4-heptoxyphenyl) 4-heptoxybenzoate?
(4-heptoxyphenyl) 4-heptoxybenzoate has a molecular weight of 426.60 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptoxyphenyl) 4-heptoxybenzoate is sourced from PubChem (CID 71365288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).