[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate

C31H23F3N4O5 — CID 140549603

IUPAC[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(OC(=O)C(F)(F)F)nc2cc1OCc1ccccc1
InChIInChI=1S/C31H23F3N4O5/c1-41-25-16-23-24(17-26(25)42-18-19-8-4-2-5-9-19)37-30(43-29(40)31(32,33)34)38-27(23)35-21-12-14-22(15-13-21)36-28(39)20-10-6-3-7-11-20/h2-17H,18H2,1H3,(H,36,39)(H,35,37,38)
InChIKeyRZHZOQMHQQWWMQ-UHFFFAOYSA-N
MW588.54 g/mol
LogP6.68
Rot. Bonds9

About [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate

[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140549603) has the molecular formula C31H23F3N4O5 and a molecular weight of 588.54 g/mol. Its IUPAC name is [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140549603
Molecular FormulaC31H23F3N4O5
Molecular Weight588.54 g/mol
Exact Mass588.16
IUPAC Name[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(OC(=O)C(F)(F)F)nc2cc1OCc1ccccc1
InChIInChI=1S/C31H23F3N4O5/c1-41-25-16-23-24(17-26(25)42-18-19-8-4-2-5-9-19)37-30(43-29(40)31(32,33)34)38-27(23)35-21-12-14-22(15-13-21)36-28(39)20-10-6-3-7-11-20/h2-17H,18H2,1H3,(H,36,39)(H,35,37,38)
InChIKeyRZHZOQMHQQWWMQ-UHFFFAOYSA-N
XLogP6.68
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
N-(4-chlorophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9243640
N-(4-bromophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 16567430
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 164625166
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate (CID 140549603) is [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate is COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(OC(=O)C(F)(F)F)nc2cc1OCc1ccccc1.
What is the InChIKey of [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is RZHZOQMHQQWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O5/c1-41-25-16-23-24(17-26(25)42-18-19-8-4-2-5-9-19)37-30(43-29(40)31(32,33)34)38-27(23)35-21-12-14-22(15-13-21)36-28(39)20-10-6-3-7-11-20/h2-17H,18H2,1H3,(H,36,39)(H,35,37,38).
What are the key properties of [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate?
[4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 588.54 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzamidoanilino)-6-methoxy-7-phenylmethoxyquinazolin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140549603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).