[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate

C20H17NO3 — CID 135068090

IUPAC[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate
SMILESCO/N=C(\C)c1ccccc1OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17NO3/c1-14(21-23-2)18-9-5-6-10-19(18)24-20(22)17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3/b21-14+
InChIKeyUEMQNISOROXBEX-KGENOOAVSA-N
MW319.36 g/mol
LogP4.43
Rot. Bonds4

About [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate

[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate (PubChem CID 135068090) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate
PubChem CID135068090
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate
SMILESCO/N=C(\C)c1ccccc1OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17NO3/c1-14(21-23-2)18-9-5-6-10-19(18)24-20(22)17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3/b21-14+
InChIKeyUEMQNISOROXBEX-KGENOOAVSA-N
XLogP4.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate?
The IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate (CID 135068090) is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate is CO/N=C(\C)c1ccccc1OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate?
The InChIKey is UEMQNISOROXBEX-KGENOOAVSA-N. The full InChI is InChI=1S/C20H17NO3/c1-14(21-23-2)18-9-5-6-10-19(18)24-20(22)17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3/b21-14+.
What are the key properties of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate?
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] naphthalene-2-carboxylate is sourced from PubChem (CID 135068090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).