4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid

C23H17ClN4O4 — CID 70036253

IUPAC4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H17ClN4O4/c1-32-22(31)14-4-9-17(10-5-14)26-23-27-19-11-6-15(24)12-18(19)20(28-23)25-16-7-2-13(3-8-16)21(29)30/h2-12H,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyWQUFWNDYYCFAKD-UHFFFAOYSA-N
MW448.87 g/mol
LogP5.26
Rot. Bonds6

About 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid

4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid (PubChem CID 70036253) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid
PubChem CID70036253
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Name4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H17ClN4O4/c1-32-22(31)14-4-9-17(10-5-14)26-23-27-19-11-6-15(24)12-18(19)20(28-23)25-16-7-2-13(3-8-16)21(29)30/h2-12H,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyWQUFWNDYYCFAKD-UHFFFAOYSA-N
XLogP5.26
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid (CID 70036253) is 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is WQUFWNDYYCFAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c1-32-22(31)14-4-9-17(10-5-14)26-23-27-19-11-6-15(24)12-18(19)20(28-23)25-16-7-2-13(3-8-16)21(29)30/h2-12H,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid?
4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid has a molecular weight of 448.87 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 70036253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).