methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate

C32H30O4 — CID 142611840

IUPACmethyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4ccc(C(=O)OC)cc4)cc3C)cc2C)cc1
InChIInChI=1S/C32H30O4/c1-19-17-29(21(3)15-27(19)23-7-11-25(12-8-23)31(33)35-5)30-18-20(2)28(16-22(30)4)24-9-13-26(14-10-24)32(34)36-6/h7-18H,1-6H3
InChIKeyYAMOQFBDQYHUFT-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.49
Rot. Bonds5

About methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate

methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate (PubChem CID 142611840) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate
PubChem CID142611840
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Namemethyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4ccc(C(=O)OC)cc4)cc3C)cc2C)cc1
InChIInChI=1S/C32H30O4/c1-19-17-29(21(3)15-27(19)23-7-11-25(12-8-23)31(33)35-5)30-18-20(2)28(16-22(30)4)24-9-13-26(14-10-24)32(34)36-6/h7-18H,1-6H3
InChIKeyYAMOQFBDQYHUFT-UHFFFAOYSA-N
XLogP7.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate?
The IUPAC name of methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate (CID 142611840) is methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate is COC(=O)c1ccc(-c2cc(C)c(-c3cc(C)c(-c4ccc(C(=O)OC)cc4)cc3C)cc2C)cc1.
What is the InChIKey of methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate?
The InChIKey is YAMOQFBDQYHUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c1-19-17-29(21(3)15-27(19)23-7-11-25(12-8-23)31(33)35-5)30-18-20(2)28(16-22(30)4)24-9-13-26(14-10-24)32(34)36-6/h7-18H,1-6H3.
What are the key properties of methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate?
methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate has a molecular weight of 478.59 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(4-methoxycarbonylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzoate is sourced from PubChem (CID 142611840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).