[1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate

C29H30O2 — CID 167655153

IUPAC[1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate
SMILESCCCCCCc1ccccc1C(=CC=Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H30O2/c1-2-3-4-9-18-25-19-12-13-22-27(25)28(23-14-17-24-15-7-5-8-16-24)31-29(30)26-20-10-6-11-21-26/h5-8,10-17,19-23H,2-4,9,18H2,1H3
InChIKeyRDNPXXKZIAHSHL-UHFFFAOYSA-N
MW410.56 g/mol
LogP7.72
Rot. Bonds10

About [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate

[1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate (PubChem CID 167655153) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate.

Molecular Properties

Compound Name[1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate
PubChem CID167655153
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name[1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate
SMILESCCCCCCc1ccccc1C(=CC=Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H30O2/c1-2-3-4-9-18-25-19-12-13-22-27(25)28(23-14-17-24-15-7-5-8-16-24)31-29(30)26-20-10-6-11-21-26/h5-8,10-17,19-23H,2-4,9,18H2,1H3
InChIKeyRDNPXXKZIAHSHL-UHFFFAOYSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

phenyl-(2-tridecylphenyl)methanone
CID 159151783
2-docosylbenzenecarboperoxoic acid
CID 90868590
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
(1-butoxy-4-phenylbuta-1,3-dienyl)benzene
CID 90913634
[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
CID 87886241
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
CID 174298718
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate?
The IUPAC name of [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate (CID 167655153) is [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate.
What is the SMILES notation for [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate?
The canonical SMILES for [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate is CCCCCCc1ccccc1C(=CC=Cc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate?
The InChIKey is RDNPXXKZIAHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-2-3-4-9-18-25-19-12-13-22-27(25)28(23-14-17-24-15-7-5-8-16-24)31-29(30)26-20-10-6-11-21-26/h5-8,10-17,19-23H,2-4,9,18H2,1H3.
What are the key properties of [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate?
[1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate has a molecular weight of 410.56 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hexylphenyl)-4-phenylbuta-1,3-dienyl] benzoate is sourced from PubChem (CID 167655153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).