ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate

C14H17NO5 — CID 85438887

IUPACethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OC)c(OC)c1)NC=O
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)11(15-9-16)7-10-5-6-12(18-2)13(8-10)19-3/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyNLFLEJNTMQHUTI-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.35
Rot. Bonds7

About ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate

ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate (PubChem CID 85438887) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
PubChem CID85438887
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OC)c(OC)c1)NC=O
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)11(15-9-16)7-10-5-6-12(18-2)13(8-10)19-3/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyNLFLEJNTMQHUTI-UHFFFAOYSA-N
XLogP1.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-fluorophenyl)-2-formamidoprop-2-enoate
CID 91419249
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
ethyl (Z)-2-formamido-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 5368608
5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 91112068
ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
CID 13205833
ethyl (Z)-2-bromo-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoate
CID 11462803
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
CID 54708161
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate?
The IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate (CID 85438887) is ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate.
What is the SMILES notation for ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate?
The canonical SMILES for ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate is CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)NC=O.
What is the InChIKey of ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate?
The InChIKey is NLFLEJNTMQHUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-14(17)11(15-9-16)7-10-5-6-12(18-2)13(8-10)19-3/h5-9H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate?
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate is sourced from PubChem (CID 85438887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).