[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate

C23H24O2 — CID 139261689

IUPAC[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate
SMILESCCCCC#Cc1ccccc1C(=O)OC/C=C/Cc1ccccc1
InChIInChI=1S/C23H24O2/c1-2-3-4-8-16-21-17-9-10-18-22(21)23(24)25-19-12-11-15-20-13-6-5-7-14-20/h5-7,9-14,17-18H,2-4,15,19H2,1H3/b12-11+
InChIKeyBPUJCDLFXIZXLK-VAWYXSNFSA-N
MW332.44 g/mol
LogP5.18
Rot. Bonds7

About [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate

[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate (PubChem CID 139261689) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate.

Molecular Properties

Compound Name[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate
PubChem CID139261689
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate
SMILESCCCCC#Cc1ccccc1C(=O)OC/C=C/Cc1ccccc1
InChIInChI=1S/C23H24O2/c1-2-3-4-8-16-21-17-9-10-18-22(21)23(24)25-19-12-11-15-20-13-6-5-7-14-20/h5-7,9-14,17-18H,2-4,15,19H2,1H3/b12-11+
InChIKeyBPUJCDLFXIZXLK-VAWYXSNFSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hex-1-ynylbenzoyl chloride
CID 10727684
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CID 102337761
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1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
CID 25257766
methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
CID 10244237
(Z)-2-(2-hept-1-ynylphenyl)-2-hydroxyethenediazonium
CID 11776439
1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene
CID 101122268
2-diazo-1-(2-hept-1-ynylphenyl)ethanone
CID 73096894
ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate
CID 71696773
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
[(E)-hex-2-enyl] 2-hydroxybenzoate
CID 6437473
ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate
CID 23584847

Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate?
The IUPAC name of [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate (CID 139261689) is [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate.
What is the SMILES notation for [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate?
The canonical SMILES for [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate is CCCCC#Cc1ccccc1C(=O)OC/C=C/Cc1ccccc1.
What is the InChIKey of [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate?
The InChIKey is BPUJCDLFXIZXLK-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H24O2/c1-2-3-4-8-16-21-17-9-10-18-22(21)23(24)25-19-12-11-15-20-13-6-5-7-14-20/h5-7,9-14,17-18H,2-4,15,19H2,1H3/b12-11+.
What are the key properties of [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate?
[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate has a molecular weight of 332.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate is sourced from PubChem (CID 139261689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).