ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate

C23H24N2O5 — CID 2130588

IUPACethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H24N2O5/c1-5-29-23(27)17-7-9-19(10-8-17)25-22(26)18(14-24)12-16-6-11-20(30-15(2)3)21(13-16)28-4/h6-13,15H,5H2,1-4H3,(H,25,26)/b18-12-
InChIKeySHSPWEPMWJILRA-PDGQHHTCSA-N
MW408.45 g/mol
LogP4.20
Rot. Bonds8

About ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2130588) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2130588
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H24N2O5/c1-5-29-23(27)17-7-9-19(10-8-17)25-22(26)18(14-24)12-16-6-11-20(30-15(2)3)21(13-16)28-4/h6-13,15H,5H2,1-4H3,(H,25,26)/b18-12-
InChIKeySHSPWEPMWJILRA-PDGQHHTCSA-N
XLogP4.20
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.20
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'}

Analyze ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
ethyl 4-[[(E)-2-cyano-3-(3,4-difluorophenyl)prop-2-enoyl]amino]benzoate
CID 27129880
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 18864183
ethyl 2-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2130542
ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
CID 13205833
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate (CID 2130588) is ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OC(C)C)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is SHSPWEPMWJILRA-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-5-29-23(27)17-7-9-19(10-8-17)25-22(26)18(14-24)12-16-6-11-20(30-15(2)3)21(13-16)28-4/h6-13,15H,5H2,1-4H3,(H,25,26)/b18-12-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).