methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate

C39H41N3O5 — CID 91254611

IUPACmethyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cc(OC)cc(C(=O)OC)c1
InChIInChI=1S/C39H41N3O5/c1-5-6-21-42-35(36(30-13-9-7-10-14-30)40-37(42)31-15-11-8-12-16-31)27-41(25-28-17-19-32(20-18-28)38(43)46-3)26-29-22-33(39(44)47-4)24-34(23-29)45-2/h7-20,22-24H,5-6,21,25-27H2,1-4H3
InChIKeySVFXZKFOPHNQGB-UHFFFAOYSA-N
MW631.77 g/mol
LogP7.80
Rot. Bonds14

About methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate

methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate (PubChem CID 91254611) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate
PubChem CID91254611
Molecular FormulaC39H41N3O5
Molecular Weight631.77 g/mol
Exact Mass631.30
IUPAC Namemethyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cc(OC)cc(C(=O)OC)c1
InChIInChI=1S/C39H41N3O5/c1-5-6-21-42-35(36(30-13-9-7-10-14-30)40-37(42)31-15-11-8-12-16-31)27-41(25-28-17-19-32(20-18-28)38(43)46-3)26-29-22-33(39(44)47-4)24-34(23-29)45-2/h7-20,22-24H,5-6,21,25-27H2,1-4H3
InChIKeySVFXZKFOPHNQGB-UHFFFAOYSA-N
XLogP7.80
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate?
The IUPAC name of methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate (CID 91254611) is methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate?
The canonical SMILES for methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1cc(OC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate?
The InChIKey is SVFXZKFOPHNQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-5-6-21-42-35(36(30-13-9-7-10-14-30)40-37(42)31-15-11-8-12-16-31)27-41(25-28-17-19-32(20-18-28)38(43)46-3)26-29-22-33(39(44)47-4)24-34(23-29)45-2/h7-20,22-24H,5-6,21,25-27H2,1-4H3.
What are the key properties of methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate?
methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate has a molecular weight of 631.77 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]-5-methoxybenzoate is sourced from PubChem (CID 91254611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).