4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one

C18H15ClFNO2 — CID 9346684

IUPAC4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CNc3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H15ClFNO2/c1-2-11-3-5-14-12(8-18(22)23-17(14)7-11)10-21-16-6-4-13(20)9-15(16)19/h3-9,21H,2,10H2,1H3
InChIKeyOSJLOFPXQKXYFN-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.76
Rot. Bonds4

About 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one

4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one (PubChem CID 9346684) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
PubChem CID9346684
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CNc3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H15ClFNO2/c1-2-11-3-5-14-12(8-18(22)23-17(14)7-11)10-21-16-6-4-13(20)9-15(16)19/h3-9,21H,2,10H2,1H3
InChIKeyOSJLOFPXQKXYFN-UHFFFAOYSA-N
XLogP4.76
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.76
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

3-[[(7-ethyl-2-oxochromen-4-yl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
CID 167938320
methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
CID 9347183
2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
CID 9347721
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
CID 9436273
4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one
CID 97194134
5-(2,5-difluorophenyl)-3-[(7-ethyl-2-oxochromen-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 78644009
7-ethyl-4-methylchromen-2-one
CID 5160585

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one (CID 9346684) is 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one is CCc1ccc2c(CNc3ccc(F)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one?
The InChIKey is OSJLOFPXQKXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-2-11-3-5-14-12(8-18(22)23-17(14)7-11)10-21-16-6-4-13(20)9-15(16)19/h3-9,21H,2,10H2,1H3.
What are the key properties of 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one?
4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one has a molecular weight of 331.77 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 9346684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).