[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride

C23H17Cl2N3O3 — CID 18967593

IUPAC[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc2ncnc(Nc3ccc(C(=O)c4ccccc4)c(Cl)c3)c2c1.Cl
InChIInChI=1S/C23H16ClN3O3.ClH/c1-14(28)30-17-8-10-21-19(12-17)23(26-13-25-21)27-16-7-9-18(20(24)11-16)22(29)15-5-3-2-4-6-15;/h2-13H,1H3,(H,25,26,27);1H
InChIKeySQOYRVKGYHMNBC-UHFFFAOYSA-N
MW454.31 g/mol
LogP5.60
Rot. Bonds5

About [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride

[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride (PubChem CID 18967593) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride
PubChem CID18967593
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc2ncnc(Nc3ccc(C(=O)c4ccccc4)c(Cl)c3)c2c1.Cl
InChIInChI=1S/C23H16ClN3O3.ClH/c1-14(28)30-17-8-10-21-19(12-17)23(26-13-25-21)27-16-7-9-18(20(24)11-16)22(29)15-5-3-2-4-6-15;/h2-13H,1H3,(H,25,26,27);1H
InChIKeySQOYRVKGYHMNBC-UHFFFAOYSA-N
XLogP5.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride
CID 18967674
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
[2-chloro-4-[(6-hydroxyquinazolin-4-yl)amino]phenyl]-pyridin-3-ylmethanone
CID 57226809
[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
CID 71556919
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride
CID 18967681
2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
CID 21002903
(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate
CID 91472206
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
(4-methylquinazolin-6-yl) acetate
CID 163492929

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride?
The IUPAC name of [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride (CID 18967593) is [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride.
What is the SMILES notation for [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride?
The canonical SMILES for [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride is CC(=O)Oc1ccc2ncnc(Nc3ccc(C(=O)c4ccccc4)c(Cl)c3)c2c1.Cl.
What is the InChIKey of [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride?
The InChIKey is SQOYRVKGYHMNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3.ClH/c1-14(28)30-17-8-10-21-19(12-17)23(26-13-25-21)27-16-7-9-18(20(24)11-16)22(29)15-5-3-2-4-6-15;/h2-13H,1H3,(H,25,26,27);1H.
What are the key properties of [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride?
[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride has a molecular weight of 454.31 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride is sourced from PubChem (CID 18967593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).