3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid

C16H17NO2 — CID 59893475

IUPAC3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid
SMILES[H]/N=C(\C)c1ccc2ccc(CC(C)C(=O)O)cc2c1
InChIInChI=1S/C16H17NO2/c1-10(16(18)19)7-12-3-4-13-5-6-14(11(2)17)9-15(13)8-12/h3-6,8-10,17H,7H2,1-2H3,(H,18,19)/b17-11+
InChIKeyUUXAECOGLPZKJW-GZTJUZNOSA-N
MW255.32 g/mol
LogP3.49
Rot. Bonds4

About 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid

3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid (PubChem CID 59893475) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid
PubChem CID59893475
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid
SMILES[H]/N=C(\C)c1ccc2ccc(CC(C)C(=O)O)cc2c1
InChIInChI=1S/C16H17NO2/c1-10(16(18)19)7-12-3-4-13-5-6-14(11(2)17)9-15(13)8-12/h3-6,8-10,17H,7H2,1-2H3,(H,18,19)/b17-11+
InChIKeyUUXAECOGLPZKJW-GZTJUZNOSA-N
XLogP3.49
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8E)-8-hydroxyimino-8-(4-phenylphenyl)octanoic acid
CID 44329444
(4Z)-4-[4-[(E)-1-naphthalen-2-ylethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229835
(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229869
(4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229871
(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52943924
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945141
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945167
(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52946388
(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52949969
(1R,4aS,10aR)-6-(N-hydroxy-C-phenylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134134688
(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134135826
(1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134138296

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid (CID 59893475) is 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid is [H]/N=C(\C)c1ccc2ccc(CC(C)C(=O)O)cc2c1.
What is the InChIKey of 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid?
The InChIKey is UUXAECOGLPZKJW-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10(16(18)19)7-12-3-4-13-5-6-14(11(2)17)9-15(13)8-12/h3-6,8-10,17H,7H2,1-2H3,(H,18,19)/b17-11+.
What are the key properties of 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid?
3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 59893475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).