4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid

C39H37N3O7 — CID 45269211

IUPAC4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid
SMILESCOC(=O)C1CCN(c2ccc3c(=O)n(C(c4ccccc4)c4ccccc4)c(=O)n(C/C=C/COc4ccc(C(=O)O)cc4)c3c2)CC1
InChIInChI=1S/C39H37N3O7/c1-48-38(46)30-20-23-40(24-21-30)31-16-19-33-34(26-31)41(22-8-9-25-49-32-17-14-29(15-18-32)37(44)45)39(47)42(36(33)43)35(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,26,30,35H,20-25H2,1H3,(H,44,45)/b9-8+
InChIKeyIQFLLOYPBGABOZ-CMDGGOBGSA-N
MW659.74 g/mol
LogP5.52
Rot. Bonds11

About 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid

4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid (PubChem CID 45269211) has the molecular formula C39H37N3O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid
PubChem CID45269211
Molecular FormulaC39H37N3O7
Molecular Weight659.74 g/mol
Exact Mass659.26
IUPAC Name4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid
SMILESCOC(=O)C1CCN(c2ccc3c(=O)n(C(c4ccccc4)c4ccccc4)c(=O)n(C/C=C/COc4ccc(C(=O)O)cc4)c3c2)CC1
InChIInChI=1S/C39H37N3O7/c1-48-38(46)30-20-23-40(24-21-30)31-16-19-33-34(26-31)41(22-8-9-25-49-32-17-14-29(15-18-32)37(44)45)39(47)42(36(33)43)35(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,26,30,35H,20-25H2,1H3,(H,44,45)/b9-8+
InChIKeyIQFLLOYPBGABOZ-CMDGGOBGSA-N
XLogP5.52
TPSA120.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid?
The IUPAC name of 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid (CID 45269211) is 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid.
What is the SMILES notation for 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid?
The canonical SMILES for 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid is COC(=O)C1CCN(c2ccc3c(=O)n(C(c4ccccc4)c4ccccc4)c(=O)n(C/C=C/COc4ccc(C(=O)O)cc4)c3c2)CC1.
What is the InChIKey of 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid?
The InChIKey is IQFLLOYPBGABOZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C39H37N3O7/c1-48-38(46)30-20-23-40(24-21-30)31-16-19-33-34(26-31)41(22-8-9-25-49-32-17-14-29(15-18-32)37(44)45)39(47)42(36(33)43)35(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,26,30,35H,20-25H2,1H3,(H,44,45)/b9-8+.
What are the key properties of 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid?
4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid has a molecular weight of 659.74 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid is sourced from PubChem (CID 45269211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).