ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate

C18H19NO3 — CID 166649108

IUPACethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OCC)c1c(O)ccc2cc(C3CC3)ccc12
InChIInChI=1S/C18H19NO3/c1-2-22-17(21)10-15(19)18-14-7-5-12(11-3-4-11)9-13(14)6-8-16(18)20/h5-9,11,19-20H,2-4,10H2,1H3/b19-15+
InChIKeyUBDRNEWJIMJCIM-XDJHFCHBSA-N
MW297.35 g/mol
LogP3.74
Rot. Bonds5

About ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate

ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate (PubChem CID 166649108) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate
PubChem CID166649108
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OCC)c1c(O)ccc2cc(C3CC3)ccc12
InChIInChI=1S/C18H19NO3/c1-2-22-17(21)10-15(19)18-14-7-5-12(11-3-4-11)9-13(14)6-8-16(18)20/h5-9,11,19-20H,2-4,10H2,1H3/b19-15+
InChIKeyUBDRNEWJIMJCIM-XDJHFCHBSA-N
XLogP3.74
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Hydroxy-naphthalen-2-yl)-propionic acid ethyl ester
CID 12441765
ethyl (5E)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate
CID 136054550
ethyl (2R)-2-(7-hydroxy-5,8-dimethylnaphthalen-2-yl)propanoate
CID 137652083
2-[3-Hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
CID 142162870
Ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate
CID 166132479
Ethyl 6-hydroxy-5-methyl-2-naphthalenebutanoate
CID 165348509
3-(2-Hydroxynaphthyl-1)propyl palmitate
CID 603640
ethyl (4S,5S)-5-(2-hydroxyphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 21779459
Ethyl 3-(2-hydroxynaphthalen-1-yl)propanoate
CID 12896398
Methyl 3-(6-cyano-2-hydroxynaphthalen-1-yl)propanoate
CID 54293988
Methyl 2-(4-hydroxynaphthalen-2-yl)propanoate
CID 70591724
Sodium 3-(4-hydroxynaphthalen-1-yl)-2-iminopropanoic acid
CID 88157340

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate?
The IUPAC name of ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate (CID 166649108) is ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate.
What is the SMILES notation for ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate?
The canonical SMILES for ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate is [H]/N=C(\CC(=O)OCC)c1c(O)ccc2cc(C3CC3)ccc12.
What is the InChIKey of ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate?
The InChIKey is UBDRNEWJIMJCIM-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-22-17(21)10-15(19)18-14-7-5-12(11-3-4-11)9-13(14)6-8-16(18)20/h5-9,11,19-20H,2-4,10H2,1H3/b19-15+.
What are the key properties of ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate?
ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate has a molecular weight of 297.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-cyclopropyl-2-hydroxynaphthalen-1-yl)-3-iminopropanoate is sourced from PubChem (CID 166649108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).