2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid

C17H10BrCl2FN2O4 — CID 14458984

IUPAC2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C17H10BrCl2FN2O4/c18-9-2-1-8(12(21)3-9)6-23-16(26)15-11(20)4-10(19)5-13(15)22(17(23)27)7-14(24)25/h1-5H,6-7H2,(H,24,25)
InChIKeyQWCDEEFYNYRJCB-UHFFFAOYSA-N
MW476.09 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid

2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid (PubChem CID 14458984) has the molecular formula C17H10BrCl2FN2O4 and a molecular weight of 476.09 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid
PubChem CID14458984
Molecular FormulaC17H10BrCl2FN2O4
Molecular Weight476.09 g/mol
Exact Mass473.92
IUPAC Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C17H10BrCl2FN2O4/c18-9-2-1-8(12(21)3-9)6-23-16(26)15-11(20)4-10(19)5-13(15)22(17(23)27)7-14(24)25/h1-5H,6-7H2,(H,24,25)
InChIKeyQWCDEEFYNYRJCB-UHFFFAOYSA-N
XLogP3.50
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.09
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid (CID 14458984) is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid is O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid?
The InChIKey is QWCDEEFYNYRJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2FN2O4/c18-9-2-1-8(12(21)3-9)6-23-16(26)15-11(20)4-10(19)5-13(15)22(17(23)27)7-14(24)25/h1-5H,6-7H2,(H,24,25).
What are the key properties of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid?
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid has a molecular weight of 476.09 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,4-dioxoquinazolin-1-yl]acetic acid is sourced from PubChem (CID 14458984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).