methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate

C22H17N3O3 — CID 1213846

IUPACmethyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIInChI=1S/C22H17N3O3/c1-28-22(27)14-7-6-8-15(13-14)23-20-16-9-2-4-11-18(16)24-21(25-20)17-10-3-5-12-19(17)26/h2-13,26H,1H3,(H,23,24,25)
InChIKeyLPZSQDVZARJICN-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.53
Rot. Bonds4

About methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate

methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate (PubChem CID 1213846) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate
PubChem CID1213846
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Namemethyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIInChI=1S/C22H17N3O3/c1-28-22(27)14-7-6-8-15(13-14)23-20-16-9-2-4-11-18(16)24-21(25-20)17-10-3-5-12-19(17)26/h2-13,26H,1H3,(H,23,24,25)
InChIKeyLPZSQDVZARJICN-UHFFFAOYSA-N
XLogP4.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate (CID 1213846) is methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1.
What is the InChIKey of methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate?
The InChIKey is LPZSQDVZARJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-28-22(27)14-7-6-8-15(13-14)23-20-16-9-2-4-11-18(16)24-21(25-20)17-10-3-5-12-19(17)26/h2-13,26H,1H3,(H,23,24,25).
What are the key properties of methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate?
methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate has a molecular weight of 371.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 1213846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).