4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one

C17H13ClFNO2 — CID 848622

IUPAC4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClFNO2/c1-9-5-10(2)17-14(8-16(21)22-15(17)6-9)20-11-3-4-13(19)12(18)7-11/h3-8,20H,1-2H3
InChIKeyDGXIYIANQFXAFV-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.95
Rot. Bonds2

About 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one

4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one (PubChem CID 848622) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one
PubChem CID848622
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClFNO2/c1-9-5-10(2)17-14(8-16(21)22-15(17)6-9)20-11-3-4-13(19)12(18)7-11/h3-8,20H,1-2H3
InChIKeyDGXIYIANQFXAFV-UHFFFAOYSA-N
XLogP4.95
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-fluoroanilino)chromen-2-one
CID 11312308
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
N-(3-chloro-4-fluorophenyl)-2,6-dimethylaniline
CID 82536210
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183
3-(3-chloro-4-fluoroanilino)-2H-furan-5-one
CID 90481219
N-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-amine
CID 63208281
3-(3-chloro-4-fluoroanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921740
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
N-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzamide
CID 969420
N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 793232
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one (CID 848622) is 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)oc2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one?
The InChIKey is DGXIYIANQFXAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-9-5-10(2)17-14(8-16(21)22-15(17)6-9)20-11-3-4-13(19)12(18)7-11/h3-8,20H,1-2H3.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one?
4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one has a molecular weight of 317.75 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one is sourced from PubChem (CID 848622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).