2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid

C31H32N2O5 — CID 89328350

IUPAC2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid
SMILESC=CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C31H32N2O5/c1-6-16-37-24-14-15-27-26(18-24)28(23-12-10-22(11-13-23)20(2)3)32-30(36)33(27)19-21-8-7-9-25(17-21)38-31(4,5)29(34)35/h6-15,17-18,20H,1,16,19H2,2-5H3,(H,34,35)
InChIKeyKGJQNCZQHGIQPE-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.04
Rot. Bonds10

About 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid

2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 89328350) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID89328350
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid
SMILESC=CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C31H32N2O5/c1-6-16-37-24-14-15-27-26(18-24)28(23-12-10-22(11-13-23)20(2)3)32-30(36)33(27)19-21-8-7-9-25(17-21)38-31(4,5)29(34)35/h6-15,17-18,20H,1,16,19H2,2-5H3,(H,34,35)
InChIKeyKGJQNCZQHGIQPE-UHFFFAOYSA-N
XLogP6.04
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid (CID 89328350) is 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid is C=CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is KGJQNCZQHGIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-6-16-37-24-14-15-27-26(18-24)28(23-12-10-22(11-13-23)20(2)3)32-30(36)33(27)19-21-8-7-9-25(17-21)38-31(4,5)29(34)35/h6-15,17-18,20H,1,16,19H2,2-5H3,(H,34,35).
What are the key properties of 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid?
2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 512.61 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-enoxyquinazolin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 89328350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).