methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate

C18H16N2O4 — CID 75363765

IUPACmethyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc2ccccc2cc1C(=O)OC
InChIInChI=1S/C18H16N2O4/c1-3-24-17(21)14(10-19)11-20-16-9-13-7-5-4-6-12(13)8-15(16)18(22)23-2/h4-9,11,20H,3H2,1-2H3/b14-11+
InChIKeyRQUAVAGQUNRJKO-SDNWHVSQSA-N
MW324.34 g/mol
LogP3.01
Rot. Bonds5

About methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate

methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate (PubChem CID 75363765) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
PubChem CID75363765
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc2ccccc2cc1C(=O)OC
InChIInChI=1S/C18H16N2O4/c1-3-24-17(21)14(10-19)11-20-16-9-13-7-5-4-6-12(13)8-15(16)18(22)23-2/h4-9,11,20H,3H2,1-2H3/b14-11+
InChIKeyRQUAVAGQUNRJKO-SDNWHVSQSA-N
XLogP3.01
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate (CID 75363765) is methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate is CCOC(=O)/C(C#N)=C/Nc1cc2ccccc2cc1C(=O)OC.
What is the InChIKey of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate?
The InChIKey is RQUAVAGQUNRJKO-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-3-24-17(21)14(10-19)11-20-16-9-13-7-5-4-6-12(13)8-15(16)18(22)23-2/h4-9,11,20H,3H2,1-2H3/b14-11+.
What are the key properties of methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate?
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 75363765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).