diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate

C30H34O4 — CID 21217000

IUPACdiethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
SMILESCCCCCCc1cc(C(=O)OCC)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C30H34O4/c1-4-7-8-11-20-24-21-25(29(31)33-5-2)26(22-16-12-9-13-17-22)27(23-18-14-10-15-19-23)28(24)30(32)34-6-3/h9-10,12-19,21H,4-8,11,20H2,1-3H3
InChIKeyCGLGASDUYKWYCH-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.50
Rot. Bonds11

About diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate

diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate (PubChem CID 21217000) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
PubChem CID21217000
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Namediethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
SMILESCCCCCCc1cc(C(=O)OCC)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C30H34O4/c1-4-7-8-11-20-24-21-25(29(31)33-5-2)26(22-16-12-9-13-17-22)27(23-18-14-10-15-19-23)28(24)30(32)34-6-3/h9-10,12-19,21H,4-8,11,20H2,1-3H3
InChIKeyCGLGASDUYKWYCH-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
CID 175217483
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
ethyl 2,5-dibutylbenzoate
CID 166059942
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848

Frequently Asked Questions

What is the IUPAC name of diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate (CID 21217000) is diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate is CCCCCCc1cc(C(=O)OCC)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate?
The InChIKey is CGLGASDUYKWYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-4-7-8-11-20-24-21-25(29(31)33-5-2)26(22-16-12-9-13-17-22)27(23-18-14-10-15-19-23)28(24)30(32)34-6-3/h9-10,12-19,21H,4-8,11,20H2,1-3H3.
What are the key properties of diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate?
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate has a molecular weight of 458.60 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 21217000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).