6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one

C17H11ClFNO5 — CID 89297026

IUPAC6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccc(F)c([N+](=O)[O-])c2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C17H11ClFNO5/c1-8-10-6-12(18)15(21)7-16(10)25-17(22)11(8)4-9-2-3-13(19)14(5-9)20(23)24/h2-3,5-7,21H,4H2,1H3
InChIKeyYTNOKEGKCCUQDC-UHFFFAOYSA-N
MW363.73 g/mol
LogP4.10
Rot. Bonds3

About 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one

6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 89297026) has the molecular formula C17H11ClFNO5 and a molecular weight of 363.73 g/mol. Its IUPAC name is 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID89297026
Molecular FormulaC17H11ClFNO5
Molecular Weight363.73 g/mol
Exact Mass363.03
IUPAC Name6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2ccc(F)c([N+](=O)[O-])c2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C17H11ClFNO5/c1-8-10-6-12(18)15(21)7-16(10)25-17(22)11(8)4-9-2-3-13(19)14(5-9)20(23)24/h2-3,5-7,21H,4H2,1H3
InChIKeyYTNOKEGKCCUQDC-UHFFFAOYSA-N
XLogP4.10
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one
CID 174695864
5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 89288064
[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491899
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229328
[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 123414148
[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89304614
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 7002032
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
CID 89288051

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one (CID 89297026) is 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one is Cc1c(Cc2ccc(F)c([N+](=O)[O-])c2)c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is YTNOKEGKCCUQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO5/c1-8-10-6-12(18)15(21)7-16(10)25-17(22)11(8)4-9-2-3-13(19)14(5-9)20(23)24/h2-3,5-7,21H,4H2,1H3.
What are the key properties of 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 363.73 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 89297026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).