ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate

C32H30O4 — CID 135025888

IUPACethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C32H30O4/c1-5-35-31(33)25-11-7-23(8-12-25)29-17-15-27(19-21(29)3)28-16-18-30(22(4)20-28)24-9-13-26(14-10-24)32(34)36-6-2/h7-20H,5-6H2,1-4H3
InChIKeyMLQBFRTUFQSUJB-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.66
Rot. Bonds7

About ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate

ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate (PubChem CID 135025888) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate
PubChem CID135025888
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Nameethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C32H30O4/c1-5-35-31(33)25-11-7-23(8-12-25)29-17-15-27(19-21(29)3)28-16-18-30(22(4)20-28)24-9-13-26(14-10-24)32(34)36-6-2/h7-20H,5-6H2,1-4H3
InChIKeyMLQBFRTUFQSUJB-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Butyl Benzyl Phthalate
CID 2347
Trioctyl trimellitate
CID 18725
Pentaerythrityl Tetrabenzoate
CID 20167
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Triallyl trimellitate
CID 75903
Triisodecyl Trimellitate
CID 169794
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Tri-n-octyl trimellitate
CID 6960
Triisononyl trimellitate
CID 104635
Bms453
CID 9875424
Dioctyl terephthalate
CID 62546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate (CID 135025888) is ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)OCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate?
The InChIKey is MLQBFRTUFQSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c1-5-35-31(33)25-11-7-23(8-12-25)29-17-15-27(19-21(29)3)28-16-18-30(22(4)20-28)24-9-13-26(14-10-24)32(34)36-6-2/h7-20H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate?
ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate has a molecular weight of 478.59 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(4-ethoxycarbonylphenyl)-3-methylphenyl]-2-methylphenyl]benzoate is sourced from PubChem (CID 135025888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).