methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate

C17H12Cl2N2O4 — CID 135836476

IUPACmethyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COc3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C17H12Cl2N2O4/c1-24-17(23)9-2-4-11-13(6-9)20-15(21-16(11)22)8-25-14-7-10(18)3-5-12(14)19/h2-7H,8H2,1H3,(H,20,21,22)
InChIKeySQXJQHIXSDLITN-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135836476) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135836476
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Namemethyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COc3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C17H12Cl2N2O4/c1-24-17(23)9-2-4-11-13(6-9)20-15(21-16(11)22)8-25-14-7-10(18)3-5-12(14)19/h2-7H,8H2,1H3,(H,20,21,22)
InChIKeySQXJQHIXSDLITN-UHFFFAOYSA-N
XLogP3.60
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137298097
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135814860
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 135850080
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135836476) is methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COc3cc(Cl)ccc3Cl)nc2c1.
What is the InChIKey of methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is SQXJQHIXSDLITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-24-17(23)9-2-4-11-13(6-9)20-15(21-16(11)22)8-25-14-7-10(18)3-5-12(14)19/h2-7H,8H2,1H3,(H,20,21,22).
What are the key properties of methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 379.20 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).