2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid

C18H16ClN3O5 — CID 145469529

IUPAC2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid
SMILESO=C(O)CN1Cc2ccccc2N(CC(=O)Nc2cc(Cl)ccc2O)C1=O
InChIInChI=1S/C18H16ClN3O5/c19-12-5-6-15(23)13(7-12)20-16(24)9-22-14-4-2-1-3-11(14)8-21(18(22)27)10-17(25)26/h1-7,23H,8-10H2,(H,20,24)(H,25,26)
InChIKeyCWCHLFLYCBERGO-UHFFFAOYSA-N
MW389.80 g/mol
LogP2.51
Rot. Bonds5

About 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid

2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid (PubChem CID 145469529) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid
PubChem CID145469529
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid
SMILESO=C(O)CN1Cc2ccccc2N(CC(=O)Nc2cc(Cl)ccc2O)C1=O
InChIInChI=1S/C18H16ClN3O5/c19-12-5-6-15(23)13(7-12)20-16(24)9-22-14-4-2-1-3-11(14)8-21(18(22)27)10-17(25)26/h1-7,23H,8-10H2,(H,20,24)(H,25,26)
InChIKeyCWCHLFLYCBERGO-UHFFFAOYSA-N
XLogP2.51
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid (CID 145469529) is 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid is O=C(O)CN1Cc2ccccc2N(CC(=O)Nc2cc(Cl)ccc2O)C1=O.
What is the InChIKey of 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid?
The InChIKey is CWCHLFLYCBERGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c19-12-5-6-15(23)13(7-12)20-16(24)9-22-14-4-2-1-3-11(14)8-21(18(22)27)10-17(25)26/h1-7,23H,8-10H2,(H,20,24)(H,25,26).
What are the key properties of 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid?
2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid has a molecular weight of 389.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]-2-oxo-4H-quinazolin-3-yl]acetic acid is sourced from PubChem (CID 145469529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).