4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one

C17H13ClFNO3 — CID 36587616

IUPAC4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CNc3ccc(F)c(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClFNO3/c1-22-12-3-4-13-10(6-17(21)23-16(13)8-12)9-20-11-2-5-15(19)14(18)7-11/h2-8,20H,9H2,1H3
InChIKeyHBJDJKZPGRPPKB-UHFFFAOYSA-N
MW333.75 g/mol
LogP4.21
Rot. Bonds4

About 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one

4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one (PubChem CID 36587616) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one
PubChem CID36587616
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Name4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CNc3ccc(F)c(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClFNO3/c1-22-12-3-4-13-10(6-17(21)23-16(13)8-12)9-20-11-2-5-15(19)14(18)7-11/h2-8,20H,9H2,1H3
InChIKeyHBJDJKZPGRPPKB-UHFFFAOYSA-N
XLogP4.21
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-[(4-chlorophenyl)sulfonylmethyl]-7-methoxychromen-2-one
CID 70694639
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
4-[(4-methoxyanilino)methyl]-[1]benzofuro[3,2-g]chromen-2-one
CID 11610401
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
5-(4-chlorophenyl)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 5032782
3-chloro-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 2458121
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one (CID 36587616) is 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one is COc1ccc2c(CNc3ccc(F)c(Cl)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one?
The InChIKey is HBJDJKZPGRPPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c1-22-12-3-4-13-10(6-17(21)23-16(13)8-12)9-20-11-2-5-15(19)14(18)7-11/h2-8,20H,9H2,1H3.
What are the key properties of 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one?
4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one has a molecular weight of 333.75 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 36587616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).