(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate

C14H12N2O3 — CID 21272949

IUPAC(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C14H12N2O3/c15-14(16)10-3-5-12(6-4-10)19-13(17)8-7-11-2-1-9-18-11/h1-9H,(H3,15,16)/b8-7+
InChIKeyBZSXOKFZQWHQJI-BQYQJAHWSA-N
MW256.26 g/mol
LogP2.18
Rot. Bonds4

About (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate

(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 21272949) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID21272949
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C14H12N2O3/c15-14(16)10-3-5-12(6-4-10)19-13(17)8-7-11-2-1-9-18-11/h1-9H,(H3,15,16)/b8-7+
InChIKeyBZSXOKFZQWHQJI-BQYQJAHWSA-N
XLogP2.18
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
[4-(4-fluorobenzoyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7931115
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 7005052
[4-[2,2-bis(4-aminophenyl)ethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 118554212
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865
[3-(tetrazol-1-yl)phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4822208
(4-carbamimidoylphenyl) 2-cyclohexylideneacetate
CID 19840940
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
(E)-3-(furan-2-yl)-N-iminoprop-2-enamide
CID 126729442

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate (CID 21272949) is (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate is [H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is BZSXOKFZQWHQJI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-14(16)10-3-5-12(6-4-10)19-13(17)8-7-11-2-1-9-18-11/h1-9H,(H3,15,16)/b8-7+.
What are the key properties of (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate?
(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 21272949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).