(E)-4-phenyl-2-phenyliminobut-3-enoic acid

C16H13NO2 — CID 24975123

IUPAC(E)-4-phenyl-2-phenyliminobut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)=N\c1ccccc1
InChIInChI=1S/C16H13NO2/c18-16(19)15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,18,19)/b12-11+,17-15-
InChIKeyROWDTYXKYVEEEI-GFVMPMKXSA-N
MW251.28 g/mol
LogP3.56
Rot. Bonds4

About (E)-4-phenyl-2-phenyliminobut-3-enoic acid

(E)-4-phenyl-2-phenyliminobut-3-enoic acid (PubChem CID 24975123) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (E)-4-phenyl-2-phenyliminobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-phenyl-2-phenyliminobut-3-enoic acid
PubChem CID24975123
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(E)-4-phenyl-2-phenyliminobut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)=N\c1ccccc1
InChIInChI=1S/C16H13NO2/c18-16(19)15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,18,19)/b12-11+,17-15-
InChIKeyROWDTYXKYVEEEI-GFVMPMKXSA-N
XLogP3.56
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,4-diphenylbut-3-en-2-imine
CID 5382915
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-2-phenyliminobut-3-enoic acid?
The IUPAC name of (E)-4-phenyl-2-phenyliminobut-3-enoic acid (CID 24975123) is (E)-4-phenyl-2-phenyliminobut-3-enoic acid.
What is the SMILES notation for (E)-4-phenyl-2-phenyliminobut-3-enoic acid?
The canonical SMILES for (E)-4-phenyl-2-phenyliminobut-3-enoic acid is O=C(O)C(/C=C/c1ccccc1)=N\c1ccccc1.
What is the InChIKey of (E)-4-phenyl-2-phenyliminobut-3-enoic acid?
The InChIKey is ROWDTYXKYVEEEI-GFVMPMKXSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,18,19)/b12-11+,17-15-.
What are the key properties of (E)-4-phenyl-2-phenyliminobut-3-enoic acid?
(E)-4-phenyl-2-phenyliminobut-3-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-2-phenyliminobut-3-enoic acid is sourced from PubChem (CID 24975123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).