3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid

C18H11Cl2FN2O3 — CID 175393607

IUPAC3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid
SMILESCc1nc2cc(F)c(C=CC(=O)O)cc2c(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2FN2O3/c1-9-22-15-8-14(21)10(5-6-16(24)25)7-11(15)18(26)23(9)17-12(19)3-2-4-13(17)20/h2-8H,1H3,(H,24,25)
InChIKeyPZBRSJGBDHEZFA-UHFFFAOYSA-N
MW393.20 g/mol
LogP4.24
Rot. Bonds3

About 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid

3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid (PubChem CID 175393607) has the molecular formula C18H11Cl2FN2O3 and a molecular weight of 393.20 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid
PubChem CID175393607
Molecular FormulaC18H11Cl2FN2O3
Molecular Weight393.20 g/mol
Exact Mass392.01
IUPAC Name3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid
SMILESCc1nc2cc(F)c(C=CC(=O)O)cc2c(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2FN2O3/c1-9-22-15-8-14(21)10(5-6-16(24)25)7-11(15)18(26)23(9)17-12(19)3-2-4-13(17)20/h2-8H,1H3,(H,24,25)
InChIKeyPZBRSJGBDHEZFA-UHFFFAOYSA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid
CID 169081632
3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid
CID 175393577
2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one
CID 170042705
3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
CID 170042773
3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
CID 170042699
(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82448940
3-(3-bromophenyl)-6-chloro-2-methylquinazolin-4-one
CID 823527
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 166885883
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide
CID 162386194

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid (CID 175393607) is 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid is Cc1nc2cc(F)c(C=CC(=O)O)cc2c(=O)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid?
The InChIKey is PZBRSJGBDHEZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN2O3/c1-9-22-15-8-14(21)10(5-6-16(24)25)7-11(15)18(26)23(9)17-12(19)3-2-4-13(17)20/h2-8H,1H3,(H,24,25).
What are the key properties of 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid?
3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid has a molecular weight of 393.20 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 175393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).