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

C20H21NO5 — CID 1219697

IUPACethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H21NO5/c1-4-26-20(23)15-7-5-6-8-16(15)21-19(22)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3,(H,21,22)/b12-10+
InChIKeyKPAWMSOGCXCNBT-ZRDIBKRKSA-N
MW355.39 g/mol
LogP3.53
Rot. Bonds7

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

ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1219697) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID1219697
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H21NO5/c1-4-26-20(23)15-7-5-6-8-16(15)21-19(22)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3,(H,21,22)/b12-10+
InChIKeyKPAWMSOGCXCNBT-ZRDIBKRKSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.53
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 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 87875386
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
CID 4602027
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-(3-methylphenyl)benzamide
CID 76859483
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 1219697) is ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is KPAWMSOGCXCNBT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-26-20(23)15-7-5-6-8-16(15)21-19(22)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3,(H,21,22)/b12-10+.
What are the key properties of ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1219697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).