ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate

C17H16N2O4 — CID 67092758

IUPACethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate
SMILESCCOC(=O)Nc1cc(=O)[nH]cc1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4/c1-2-23-17(22)19-14-10-16(21)18-11-13(14)8-9-15(20)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,18,19,21,22)/b9-8+
InChIKeyNAXSFSVYPFCQKU-CMDGGOBGSA-N
MW312.33 g/mol
LogP2.84
Rot. Bonds5

About ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate

ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate (PubChem CID 67092758) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate
PubChem CID67092758
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate
SMILESCCOC(=O)Nc1cc(=O)[nH]cc1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4/c1-2-23-17(22)19-14-10-16(21)18-11-13(14)8-9-15(20)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,18,19,21,22)/b9-8+
InChIKeyNAXSFSVYPFCQKU-CMDGGOBGSA-N
XLogP2.84
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
CID 123146032
ethyl N-[5-hydroxy-2-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]carbamate
CID 67092737
5-ethoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-one
CID 67622819
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
CID 54598171
[3-(ethoxycarbonylamino)naphthalen-2-yl] benzoate
CID 134520010
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
ethyl N-[2-(diethylaminomethyl)phenyl]carbamate
CID 61215408
ethyl N-(1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 141399754

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate?
The IUPAC name of ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate (CID 67092758) is ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate is CCOC(=O)Nc1cc(=O)[nH]cc1/C=C/C(=O)c1ccccc1.
What is the InChIKey of ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate?
The InChIKey is NAXSFSVYPFCQKU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-2-23-17(22)19-14-10-16(21)18-11-13(14)8-9-15(20)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,18,19,21,22)/b9-8+.
What are the key properties of ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate?
ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate has a molecular weight of 312.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate is sourced from PubChem (CID 67092758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).