ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate

C19H19NO5 — CID 139840019

IUPACethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C19H19NO5/c1-3-25-19(23)14-6-4-5-7-15(14)20-18(22)11-9-13-8-10-16(21)17(12-13)24-2/h4-12,21H,3H2,1-2H3,(H,20,22)
InChIKeyLTKVSTCJPXUXIU-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.23
Rot. Bonds6

About ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate

ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 139840019) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID139840019
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C19H19NO5/c1-3-25-19(23)14-6-4-5-7-15(14)20-18(22)11-9-13-8-10-16(21)17(12-13)24-2/h4-12,21H,3H2,1-2H3,(H,20,22)
InChIKeyLTKVSTCJPXUXIU-UHFFFAOYSA-N
XLogP3.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
[2-(3-methyl-3-sulfanylbutoxy)-2-oxoethyl] 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 87875386
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate (CID 139840019) is ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is LTKVSTCJPXUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-25-19(23)14-6-4-5-7-15(14)20-18(22)11-9-13-8-10-16(21)17(12-13)24-2/h4-12,21H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 341.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 139840019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).