[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate

C17H14N2O3 — CID 167564402

IUPAC[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESNC(=O)N=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H14N2O3/c18-17(21)19-12-14-6-9-15(10-7-14)22-16(20)11-8-13-4-2-1-3-5-13/h1-12H,(H2,18,21)/b11-8+,19-12?
InChIKeyFBZGFEZDIHJSAZ-GDXREACNSA-N
MW294.31 g/mol
LogP2.80
Rot. Bonds4

About [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate

[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 167564402) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID167564402
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
SMILESNC(=O)N=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H14N2O3/c18-17(21)19-12-14-6-9-15(10-7-14)22-16(20)11-8-13-4-2-1-3-5-13/h1-12H,(H2,18,21)/b11-8+,19-12?
InChIKeyFBZGFEZDIHJSAZ-GDXREACNSA-N
XLogP2.80
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
CID 54323946
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6104350
[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 46501628

Frequently Asked Questions

What is the IUPAC name of [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate (CID 167564402) is [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate is NC(=O)N=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is FBZGFEZDIHJSAZ-GDXREACNSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-17(21)19-12-14-6-9-15(10-7-14)22-16(20)11-8-13-4-2-1-3-5-13/h1-12H,(H2,18,21)/b11-8+,19-12?.
What are the key properties of [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate?
[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 294.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 167564402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).