2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid

C15H14FNO6 — CID 68810274

IUPAC2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
SMILESCc1cc(O)c(F)c2c1C(O)=C(C(=O)NCC(=O)O)C(=O)C2C
InChIInChI=1S/C15H14FNO6/c1-5-3-7(18)12(16)10-6(2)13(21)11(14(22)9(5)10)15(23)17-4-8(19)20/h3,6,18,22H,4H2,1-2H3,(H,17,23)(H,19,20)
InChIKeyUCGOHPFVKDUABP-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.00
Rot. Bonds3

About 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid

2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid (PubChem CID 68810274) has the molecular formula C15H14FNO6 and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
PubChem CID68810274
Molecular FormulaC15H14FNO6
Molecular Weight323.28 g/mol
Exact Mass323.08
IUPAC Name2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
SMILESCc1cc(O)c(F)c2c1C(O)=C(C(=O)NCC(=O)O)C(=O)C2C
InChIInChI=1S/C15H14FNO6/c1-5-3-7(18)12(16)10-6(2)13(21)11(14(22)9(5)10)15(23)17-4-8(19)20/h3,6,18,22H,4H2,1-2H3,(H,17,23)(H,19,20)
InChIKeyUCGOHPFVKDUABP-UHFFFAOYSA-N
XLogP1.00
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
CID 68810576
2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid
CID 68808922
tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate
CID 68808927
2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid
CID 163885099
2-[(2,3,5,6-tetramethylbenzoyl)amino]acetic acid
CID 82476162
2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid
CID 140974704
2-[(3-chloro-5-fluorobenzoyl)amino]acetic acid
CID 175668363
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
CID 23740155
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]acetic acid
CID 24711531
2-[[2-[(2,4,6-trimethylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387599

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid (CID 68810274) is 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid is Cc1cc(O)c(F)c2c1C(O)=C(C(=O)NCC(=O)O)C(=O)C2C.
What is the InChIKey of 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is UCGOHPFVKDUABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO6/c1-5-3-7(18)12(16)10-6(2)13(21)11(14(22)9(5)10)15(23)17-4-8(19)20/h3,6,18,22H,4H2,1-2H3,(H,17,23)(H,19,20).
What are the key properties of 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid?
2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 323.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 68810274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).