ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate

C25H22N2O5 — CID 140529940

IUPACethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(COc2ccc3c(=O)n(-c4ccc(O)cc4)cnc3c2)c1C
InChIInChI=1S/C25H22N2O5/c1-3-31-25(30)21-6-4-5-17(16(21)2)14-32-20-11-12-22-23(13-20)26-15-27(24(22)29)18-7-9-19(28)10-8-18/h4-13,15,28H,3,14H2,1-2H3
InChIKeyOTAXFXZWAJGWMS-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.16
Rot. Bonds6

About ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate

ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate (PubChem CID 140529940) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate
PubChem CID140529940
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Nameethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(COc2ccc3c(=O)n(-c4ccc(O)cc4)cnc3c2)c1C
InChIInChI=1S/C25H22N2O5/c1-3-31-25(30)21-6-4-5-17(16(21)2)14-32-20-11-12-22-23(13-20)26-15-27(24(22)29)18-7-9-19(28)10-8-18/h4-13,15,28H,3,14H2,1-2H3
InChIKeyOTAXFXZWAJGWMS-UHFFFAOYSA-N
XLogP4.16
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-(4-hydroxyphenyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 14666330
3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 91418532
prop-2-enyl 3-[3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 25033242
[4-(trifluoromethoxy)phenyl]methyl 4-(4-oxoquinazolin-3-yl)benzoate
CID 47021865
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
(5-chlorothiophen-2-yl)methyl 4-(4-oxoquinazolin-3-yl)benzoate
CID 75401863
ethyl 4-chloro-7-hydroxyquinoline-3-carboxylate
CID 135735505
methyl 7-methoxy-3-(4-methoxyphenyl)-4-oxoquinazoline-5-carboxylate
CID 11602536
7-hydroxy-5-(hydroxymethyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 11644885
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
N'-[4-(diethylamino)benzoyl]-4-(4-oxoquinazolin-3-yl)benzohydrazide
CID 24513988
7-chloro-3-(4-methylphenyl)quinazolin-4-one
CID 11334739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate (CID 140529940) is ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate is CCOC(=O)c1cccc(COc2ccc3c(=O)n(-c4ccc(O)cc4)cnc3c2)c1C.
What is the InChIKey of ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate?
The InChIKey is OTAXFXZWAJGWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-31-25(30)21-6-4-5-17(16(21)2)14-32-20-11-12-22-23(13-20)26-15-27(24(22)29)18-7-9-19(28)10-8-18/h4-13,15,28H,3,14H2,1-2H3.
What are the key properties of ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate?
ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate has a molecular weight of 430.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(4-hydroxyphenyl)-4-oxoquinazolin-7-yl]oxymethyl]-2-methylbenzoate is sourced from PubChem (CID 140529940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).