3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one

C34H26F2N2O8 — CID 158586516

IUPAC3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2F)c(=O)oc2cc(O)ccc12.Cc1c(Cc2cccc([N+](=O)[O-])c2F)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H12FNO5.C17H14FNO3/c1-9-12-6-5-11(20)8-15(12)24-17(21)13(9)7-10-3-2-4-14(16(10)18)19(22)23;1-9-12-6-5-11(20)8-15(12)22-17(21)13(9)7-10-3-2-4-14(19)16(10)18/h2-6,8,20H,7H2,1H3;2-6,8,20H,7,19H2,1H3
InChIKeyHTWVOLNGOWOGTN-UHFFFAOYSA-N
MW628.58 g/mol
LogP6.56
Rot. Bonds5

About 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one

3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 158586516) has the molecular formula C34H26F2N2O8 and a molecular weight of 628.58 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID158586516
Molecular FormulaC34H26F2N2O8
Molecular Weight628.58 g/mol
Exact Mass628.17
IUPAC Name3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2F)c(=O)oc2cc(O)ccc12.Cc1c(Cc2cccc([N+](=O)[O-])c2F)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H12FNO5.C17H14FNO3/c1-9-12-6-5-11(20)8-15(12)24-17(21)13(9)7-10-3-2-4-14(16(10)18)19(22)23;1-9-12-6-5-11(20)8-15(12)22-17(21)13(9)7-10-3-2-4-14(19)16(10)18/h2-6,8,20H,7H2,1H3;2-6,8,20H,7,19H2,1H3
InChIKeyHTWVOLNGOWOGTN-UHFFFAOYSA-N
XLogP6.56
TPSA170.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
CID 88930307
CID 88930307
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 169262616
3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
CID 168982928
N-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-nitrobenzenesulfonamide
CID 59139249
3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
CID 168982974
N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 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) is 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one is Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(O)ccc12.Cc1c(Cc2cccc([N+](=O)[O-])c2F)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is HTWVOLNGOWOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO5.C17H14FNO3/c1-9-12-6-5-11(20)8-15(12)24-17(21)13(9)7-10-3-2-4-14(16(10)18)19(22)23;1-9-12-6-5-11(20)8-15(12)22-17(21)13(9)7-10-3-2-4-14(19)16(10)18/h2-6,8,20H,7H2,1H3;2-6,8,20H,7,19H2,1H3.
What are the key properties of 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one?
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 628.58 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 158586516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).