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

C17H11Cl3N2O4 — CID 135887550

IUPACmethyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COc3cc(Cl)c(Cl)cc3Cl)nc2c1
InChIInChI=1S/C17H11Cl3N2O4/c1-25-17(24)8-2-3-9-13(4-8)21-15(22-16(9)23)7-26-14-6-11(19)10(18)5-12(14)20/h2-6H,7H2,1H3,(H,21,22,23)
InChIKeySRMVUCZZOITULV-UHFFFAOYSA-N
MW413.64 g/mol
LogP4.25
Rot. Bonds4

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

methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate (PubChem CID 135887550) has the molecular formula C17H11Cl3N2O4 and a molecular weight of 413.64 g/mol. Its IUPAC name is methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
PubChem CID135887550
Molecular FormulaC17H11Cl3N2O4
Molecular Weight413.64 g/mol
Exact Mass411.98
IUPAC Namemethyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COc3cc(Cl)c(Cl)cc3Cl)nc2c1
InChIInChI=1S/C17H11Cl3N2O4/c1-25-17(24)8-2-3-9-13(4-8)21-15(22-16(9)23)7-26-14-6-11(19)10(18)5-12(14)20/h2-6H,7H2,1H3,(H,21,22,23)
InChIKeySRMVUCZZOITULV-UHFFFAOYSA-N
XLogP4.25
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
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-[(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
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135670697

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate (CID 135887550) is methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COc3cc(Cl)c(Cl)cc3Cl)nc2c1.
What is the InChIKey of methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate?
The InChIKey is SRMVUCZZOITULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O4/c1-25-17(24)8-2-3-9-13(4-8)21-15(22-16(9)23)7-26-14-6-11(19)10(18)5-12(14)20/h2-6H,7H2,1H3,(H,21,22,23).
What are the key properties of methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate has a molecular weight of 413.64 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135887550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).