2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid

C19H16ClFN2O5 — CID 118499227

IUPAC2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid
SMILESCOc1ccc(Cn2c(=O)c3cc(F)c(Cl)cc3n(C(C)C(=O)O)c2=O)cc1
InChIInChI=1S/C19H16ClFN2O5/c1-10(18(25)26)23-16-8-14(20)15(21)7-13(16)17(24)22(19(23)27)9-11-3-5-12(28-2)6-4-11/h3-8,10H,9H2,1-2H3,(H,25,26)
InChIKeyYSTWVCSHPFZTQR-UHFFFAOYSA-N
MW406.80 g/mol
LogP2.66
Rot. Bonds5

About 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid

2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid (PubChem CID 118499227) has the molecular formula C19H16ClFN2O5 and a molecular weight of 406.80 g/mol. Its IUPAC name is 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid
PubChem CID118499227
Molecular FormulaC19H16ClFN2O5
Molecular Weight406.80 g/mol
Exact Mass406.07
IUPAC Name2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid
SMILESCOc1ccc(Cn2c(=O)c3cc(F)c(Cl)cc3n(C(C)C(=O)O)c2=O)cc1
InChIInChI=1S/C19H16ClFN2O5/c1-10(18(25)26)23-16-8-14(20)15(21)7-13(16)17(24)22(19(23)27)9-11-3-5-12(28-2)6-4-11/h3-8,10H,9H2,1-2H3,(H,25,26)
InChIKeyYSTWVCSHPFZTQR-UHFFFAOYSA-N
XLogP2.66
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 42810737
6-bromo-1-[(3,4-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]quinazoline-2,4-dione
CID 178020558
3-[(4-bromophenyl)methyl]-6,7-dimethoxy-1-propan-2-ylquinazoline-2,4-dione
CID 118499634
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 70148537
5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 59343606
6-amino-7-chloro-3-[(4-methoxyphenyl)methyl]-2-methylquinazolin-4-one
CID 43812768
4-chloro-6-fluoro-1-[(4-methoxyphenyl)methyl]-1,8-naphthyridin-2-one
CID 141108568
2-(3-benzyl-6-methyl-2,4-dioxoquinazolin-1-yl)-N-butan-2-ylpropanamide
CID 71956412
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
7-chloro-3-[(4-chloro-3-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropyl)quinazoline-2,4-dione
CID 118498793
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8639404

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid?
The IUPAC name of 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid (CID 118499227) is 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid.
What is the SMILES notation for 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid?
The canonical SMILES for 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid is COc1ccc(Cn2c(=O)c3cc(F)c(Cl)cc3n(C(C)C(=O)O)c2=O)cc1.
What is the InChIKey of 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid?
The InChIKey is YSTWVCSHPFZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O5/c1-10(18(25)26)23-16-8-14(20)15(21)7-13(16)17(24)22(19(23)27)9-11-3-5-12(28-2)6-4-11/h3-8,10H,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid?
2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid has a molecular weight of 406.80 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]propanoic acid is sourced from PubChem (CID 118499227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).