ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate

C18H18N2O3 — CID 118712492

IUPACethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H18N2O3/c1-2-23-17(21)12-11-14-7-6-10-16(13-14)20-18(22)19-15-8-4-3-5-9-15/h3-13H,2H2,1H3,(H2,19,20,22)/b12-11+
InChIKeyFPLMLWAJFBBALC-VAWYXSNFSA-N
MW310.35 g/mol
LogP3.91
Rot. Bonds5

About ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate

ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate (PubChem CID 118712492) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate
PubChem CID118712492
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H18N2O3/c1-2-23-17(21)12-11-14-7-6-10-16(13-14)20-18(22)19-15-8-4-3-5-9-15/h3-13H,2H2,1H3,(H2,19,20,22)/b12-11+
InChIKeyFPLMLWAJFBBALC-VAWYXSNFSA-N
XLogP3.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate (CID 118712492) is ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate?
The InChIKey is FPLMLWAJFBBALC-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-23-17(21)12-11-14-7-6-10-16(13-14)20-18(22)19-15-8-4-3-5-9-15/h3-13H,2H2,1H3,(H2,19,20,22)/b12-11+.
What are the key properties of ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 118712492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).