[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate

C32H32O2 — CID 67827261

IUPAC[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
SMILESCCC#Cc1ccc(C#Cc2ccc(OC(=O)c3ccc(CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C32H32O2/c1-3-5-7-8-9-11-27-18-22-30(23-19-27)32(33)34-31-24-20-29(21-25-31)17-16-28-14-12-26(13-15-28)10-6-4-2/h12-15,18-25H,3-5,7-9,11H2,1-2H3
InChIKeyRINMEKBCZNKSGX-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.58
Rot. Bonds8

About [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate

[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate (PubChem CID 67827261) has the molecular formula C32H32O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
PubChem CID67827261
Molecular FormulaC32H32O2
Molecular Weight448.61 g/mol
Exact Mass448.24
IUPAC Name[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
SMILESCCC#Cc1ccc(C#Cc2ccc(OC(=O)c3ccc(CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C32H32O2/c1-3-5-7-8-9-11-27-18-22-30(23-19-27)32(33)34-31-24-20-29(21-25-31)17-16-28-14-12-26(13-15-28)10-6-4-2/h12-15,18-25H,3-5,7-9,11H2,1-2H3
InChIKeyRINMEKBCZNKSGX-UHFFFAOYSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate?
The IUPAC name of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate (CID 67827261) is [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate.
What is the SMILES notation for [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate?
The canonical SMILES for [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate is CCC#Cc1ccc(C#Cc2ccc(OC(=O)c3ccc(CCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate?
The InChIKey is RINMEKBCZNKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O2/c1-3-5-7-8-9-11-27-18-22-30(23-19-27)32(33)34-31-24-20-29(21-25-31)17-16-28-14-12-26(13-15-28)10-6-4-2/h12-15,18-25H,3-5,7-9,11H2,1-2H3.
What are the key properties of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate?
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate has a molecular weight of 448.61 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate is sourced from PubChem (CID 67827261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).