ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate

C21H22N2O6 — CID 6510966

IUPACethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(C(=O)OCC)cc2c(OC)c(OC)ccc12
InChIInChI=1S/C21H22N2O6/c1-5-28-20(24)13-9-16-15(7-8-18(26-3)19(16)27-4)17(10-13)23-12-14(11-22)21(25)29-6-2/h7-10,12,23H,5-6H2,1-4H3/b14-12+
InChIKeyNJPISWWUUVESGB-WYMLVPIESA-N
MW398.42 g/mol
LogP3.42
Rot. Bonds8

About ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate

ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate (PubChem CID 6510966) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate
PubChem CID6510966
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(C(=O)OCC)cc2c(OC)c(OC)ccc12
InChIInChI=1S/C21H22N2O6/c1-5-28-20(24)13-9-16-15(7-8-18(26-3)19(16)27-4)17(10-13)23-12-14(11-22)21(25)29-6-2/h7-10,12,23H,5-6H2,1-4H3/b14-12+
InChIKeyNJPISWWUUVESGB-WYMLVPIESA-N
XLogP3.42
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
CID 8811884
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate (CID 6510966) is ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate is CCOC(=O)/C(C#N)=C/Nc1cc(C(=O)OCC)cc2c(OC)c(OC)ccc12.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate?
The InChIKey is NJPISWWUUVESGB-WYMLVPIESA-N. The full InChI is InChI=1S/C21H22N2O6/c1-5-28-20(24)13-9-16-15(7-8-18(26-3)19(16)27-4)17(10-13)23-12-14(11-22)21(25)29-6-2/h7-10,12,23H,5-6H2,1-4H3/b14-12+.
What are the key properties of ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate?
ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 6510966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).