butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate

C23H25N3O5 — CID 108850369

IUPACbutyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C23H25N3O5/c1-4-5-12-31-23(28)18-8-6-7-9-19(18)25-15-16(14-24)22(27)26-20-13-17(29-2)10-11-21(20)30-3/h6-11,13,15,25H,4-5,12H2,1-3H3,(H,26,27)/b16-15-
InChIKeySCQPBGXGFXMBJM-NXVVXOECSA-N
MW423.47 g/mol
LogP4.12
Rot. Bonds10

About butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108850369) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108850369
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C23H25N3O5/c1-4-5-12-31-23(28)18-8-6-7-9-19(18)25-15-16(14-24)22(27)26-20-13-17(29-2)10-11-21(20)30-3/h6-11,13,15,25H,4-5,12H2,1-3H3,(H,26,27)/b16-15-
InChIKeySCQPBGXGFXMBJM-NXVVXOECSA-N
XLogP4.12
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
butyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoate
CID 108839980
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate (CID 108850369) is butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate is CCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is SCQPBGXGFXMBJM-NXVVXOECSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-5-12-31-23(28)18-8-6-7-9-19(18)25-15-16(14-24)22(27)26-20-13-17(29-2)10-11-21(20)30-3/h6-11,13,15,25H,4-5,12H2,1-3H3,(H,26,27)/b16-15-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108850369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).