[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

C32H40O3 — CID 67939752

IUPAC[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCC1(C(=O)OC(C)C(=O)c2ccc(CCCC)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C32H40O3/c1-4-6-8-12-22-32(23-20-28(21-24-32)27-14-10-9-11-15-27)31(34)35-25(3)30(33)29-18-16-26(17-19-29)13-7-5-2/h9-11,14-21,23,25H,4-8,12-13,22,24H2,1-3H3
InChIKeyVSLRPALGFBBECG-UHFFFAOYSA-N
MW472.67 g/mol
LogP8.14
Rot. Bonds13

About [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 67939752) has the molecular formula C32H40O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID67939752
Molecular FormulaC32H40O3
Molecular Weight472.67 g/mol
Exact Mass472.30
IUPAC Name[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCC1(C(=O)OC(C)C(=O)c2ccc(CCCC)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C32H40O3/c1-4-6-8-12-22-32(23-20-28(21-24-32)27-14-10-9-11-15-27)31(34)35-25(3)30(33)29-18-16-26(17-19-29)13-7-5-2/h9-11,14-21,23,25H,4-8,12-13,22,24H2,1-3H3
InChIKeyVSLRPALGFBBECG-UHFFFAOYSA-N
XLogP8.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002
3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
CID 70192845
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate
CID 164677097
1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one
CID 143289917
1-[2-[1-(difluoromethoxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-ethylbenzene
CID 174249952

Frequently Asked Questions

What is the IUPAC name of [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 67939752) is [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCCCCCC1(C(=O)OC(C)C(=O)c2ccc(CCCC)cc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is VSLRPALGFBBECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O3/c1-4-6-8-12-22-32(23-20-28(21-24-32)27-14-10-9-11-15-27)31(34)35-25(3)30(33)29-18-16-26(17-19-29)13-7-5-2/h9-11,14-21,23,25H,4-8,12-13,22,24H2,1-3H3.
What are the key properties of [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).