2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid

C29H26N2O5 — CID 45140793

IUPAC2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C29H26N2O5/c1-4-15-35-24-13-14-26-25(16-24)28(22-9-7-21(8-10-22)19(2)3)30-29(34)31(26)17-20-5-11-23(12-6-20)36-18-27(32)33/h1,5-14,16,19H,15,17-18H2,2-3H3,(H,32,33)
InChIKeyYGNMYAFGALQODU-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.71
Rot. Bonds9

About 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 45140793) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid
PubChem CID45140793
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C29H26N2O5/c1-4-15-35-24-13-14-26-25(16-24)28(22-9-7-21(8-10-22)19(2)3)30-29(34)31(26)17-20-5-11-23(12-6-20)36-18-27(32)33/h1,5-14,16,19H,15,17-18H2,2-3H3,(H,32,33)
InChIKeyYGNMYAFGALQODU-UHFFFAOYSA-N
XLogP4.71
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid (CID 45140793) is 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is YGNMYAFGALQODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-4-15-35-24-13-14-26-25(16-24)28(22-9-7-21(8-10-22)19(2)3)30-29(34)31(26)17-20-5-11-23(12-6-20)36-18-27(32)33/h1,5-14,16,19H,15,17-18H2,2-3H3,(H,32,33).
What are the key properties of 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 482.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 45140793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).