2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid

C31H32N2O4 — CID 15289390

IUPAC2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid
SMILESC=CCc1cc(Cn2c(CCCC)nc3ccc(C)cc3c2=O)ccc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C31H32N2O4/c1-4-6-13-28-32-26-16-14-21(3)18-25(26)30(34)33(28)20-22-15-17-27(24(19-22)10-5-2)37-29(31(35)36)23-11-8-7-9-12-23/h5,7-9,11-12,14-19,29H,2,4,6,10,13,20H2,1,3H3,(H,35,36)
InChIKeyZAIKYRQIMWKSHO-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.03
Rot. Bonds11

About 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid

2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid (PubChem CID 15289390) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid
PubChem CID15289390
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid
SMILESC=CCc1cc(Cn2c(CCCC)nc3ccc(C)cc3c2=O)ccc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C31H32N2O4/c1-4-6-13-28-32-26-16-14-21(3)18-25(26)30(34)33(28)20-22-15-17-27(24(19-22)10-5-2)37-29(31(35)36)23-11-8-7-9-12-23/h5,7-9,11-12,14-19,29H,2,4,6,10,13,20H2,1,3H3,(H,35,36)
InChIKeyZAIKYRQIMWKSHO-UHFFFAOYSA-N
XLogP6.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid (CID 15289390) is 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid is C=CCc1cc(Cn2c(CCCC)nc3ccc(C)cc3c2=O)ccc1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid?
The InChIKey is ZAIKYRQIMWKSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-4-6-13-28-32-26-16-14-21(3)18-25(26)30(34)33(28)20-22-15-17-27(24(19-22)10-5-2)37-29(31(35)36)23-11-8-7-9-12-23/h5,7-9,11-12,14-19,29H,2,4,6,10,13,20H2,1,3H3,(H,35,36).
What are the key properties of 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid?
2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid has a molecular weight of 496.61 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]-2-prop-2-enylphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 15289390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).