6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one

C18H15FN2O5 — CID 9346652

IUPAC6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
SMILESCCc1cc2c(CNc3ccc(F)c([N+](=O)[O-])c3)cc(=O)oc2cc1O
InChIInChI=1S/C18H15FN2O5/c1-2-10-5-13-11(6-18(23)26-17(13)8-16(10)22)9-20-12-3-4-14(19)15(7-12)21(24)25/h3-8,20,22H,2,9H2,1H3
InChIKeyYDSBTGACSUNLOQ-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.72
Rot. Bonds5

About 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one

6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one (PubChem CID 9346652) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
PubChem CID9346652
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Name6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
SMILESCCc1cc2c(CNc3ccc(F)c([N+](=O)[O-])c3)cc(=O)oc2cc1O
InChIInChI=1S/C18H15FN2O5/c1-2-10-5-13-11(6-18(23)26-17(13)8-16(10)22)9-20-12-3-4-14(19)15(7-12)21(24)25/h3-8,20,22H,2,9H2,1H3
InChIKeyYDSBTGACSUNLOQ-UHFFFAOYSA-N
XLogP3.72
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
CID 60598218
4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730625
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
CID 3755720
7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one
CID 9345591
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
CID 42949730
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one (CID 9346652) is 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one is CCc1cc2c(CNc3ccc(F)c([N+](=O)[O-])c3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one?
The InChIKey is YDSBTGACSUNLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-2-10-5-13-11(6-18(23)26-17(13)8-16(10)22)9-20-12-3-4-14(19)15(7-12)21(24)25/h3-8,20,22H,2,9H2,1H3.
What are the key properties of 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one?
6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one has a molecular weight of 358.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 9346652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).