ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate

C21H23NO5 — CID 13205833

IUPACethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C)=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23NO5/c1-5-27-21(24)16-7-9-17(10-8-16)22-20(23)14(2)12-15-6-11-18(25-3)19(13-15)26-4/h6-13H,5H2,1-4H3,(H,22,23)/b14-12+
InChIKeyRPKVVHUAPKJUMJ-WYMLVPIESA-N
MW369.42 g/mol
LogP3.92
Rot. Bonds7

About ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate (PubChem CID 13205833) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
PubChem CID13205833
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Nameethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C)=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23NO5/c1-5-27-21(24)16-7-9-17(10-8-16)22-20(23)14(2)12-15-6-11-18(25-3)19(13-15)26-4/h6-13H,5H2,1-4H3,(H,22,23)/b14-12+
InChIKeyRPKVVHUAPKJUMJ-WYMLVPIESA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
(E)-3-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 84575847
ethyl 4-[(3-ethoxy-4-methoxybenzoyl)amino]benzoate
CID 2988460
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 1352143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate (CID 13205833) is ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C)=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate?
The InChIKey is RPKVVHUAPKJUMJ-WYMLVPIESA-N. The full InChI is InChI=1S/C21H23NO5/c1-5-27-21(24)16-7-9-17(10-8-16)22-20(23)14(2)12-15-6-11-18(25-3)19(13-15)26-4/h6-13H,5H2,1-4H3,(H,22,23)/b14-12+.
What are the key properties of ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 13205833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).