2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid

C16H16INO5 — CID 71091196

IUPAC2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
SMILESCCC1(C)C(=O)C(C(=O)NCC(=O)O)=C(O)c2cc(I)ccc21
InChIInChI=1S/C16H16INO5/c1-3-16(2)10-5-4-8(17)6-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,21H,3,7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyACDVDOPQGNSDOS-UHFFFAOYSA-N
MW429.21 g/mol
LogP2.01
Rot. Bonds4

About 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid

2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid (PubChem CID 71091196) has the molecular formula C16H16INO5 and a molecular weight of 429.21 g/mol. Its IUPAC name is 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
PubChem CID71091196
Molecular FormulaC16H16INO5
Molecular Weight429.21 g/mol
Exact Mass429.01
IUPAC Name2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
SMILESCCC1(C)C(=O)C(C(=O)NCC(=O)O)=C(O)c2cc(I)ccc21
InChIInChI=1S/C16H16INO5/c1-3-16(2)10-5-4-8(17)6-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,21H,3,7H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyACDVDOPQGNSDOS-UHFFFAOYSA-N
XLogP2.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid
CID 54746532
tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
CID 67099740
2-[[(5S)-8-hydroxy-5-methyl-5-[(3S)-3-methylpentyl]-6-oxoindolizine-7-carbonyl]amino]acetic acid
CID 146415843
2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
CID 163919401
2-hydroxy-5-iodo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 103604687
2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 146401033
2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118177039
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
4-[2-(carboxymethylcarbamoyl)-1-hydroxy-3-oxoinden-4-yl]benzoic acid
CID 54740900
2-[(6-bromo-1-hydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
CID 68810576
2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176976
2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176959

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid (CID 71091196) is 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid is CCC1(C)C(=O)C(C(=O)NCC(=O)O)=C(O)c2cc(I)ccc21.
What is the InChIKey of 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is ACDVDOPQGNSDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO5/c1-3-16(2)10-5-4-8(17)6-9(10)13(21)12(14(16)22)15(23)18-7-11(19)20/h4-6,21H,3,7H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid?
2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 429.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 71091196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).