3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid

C19H17N3O3 — CID 70112774

IUPAC3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESNN/C=N/c1cccc(C=CC(=O)c2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C19H17N3O3/c20-22-13-21-17-6-2-4-15(12-17)7-9-18(23)16-5-1-3-14(11-16)8-10-19(24)25/h1-13H,20H2,(H,21,22)(H,24,25)
InChIKeyXPEQQHXZRHACBZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.80
Rot. Bonds7

About 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid

3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid (PubChem CID 70112774) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
PubChem CID70112774
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESNN/C=N/c1cccc(C=CC(=O)c2cccc(C=CC(=O)O)c2)c1
InChIInChI=1S/C19H17N3O3/c20-22-13-21-17-6-2-4-15(12-17)7-9-18(23)16-5-1-3-14(11-16)8-10-19(24)25/h1-13H,20H2,(H,21,22)(H,24,25)
InChIKeyXPEQQHXZRHACBZ-UHFFFAOYSA-N
XLogP2.80
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 70112095
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
1,3-bis(3-azidophenyl)prop-2-en-1-one
CID 54371309
3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 4667632
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium
CID 162786981
3-(3-acetylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 123185506
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
3-(4-bromophenyl)-1-[3-[(4-bromophenyl)methylideneamino]phenyl]prop-2-en-1-one
CID 3846238
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
3-[(E)-3-oxo-3-(3-trimethylgermylphenyl)prop-1-enyl]benzoic acid
CID 10067649

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid (CID 70112774) is 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid is NN/C=N/c1cccc(C=CC(=O)c2cccc(C=CC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
The InChIKey is XPEQQHXZRHACBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-22-13-21-17-6-2-4-15(12-17)7-9-18(23)16-5-1-3-14(11-16)8-10-19(24)25/h1-13H,20H2,(H,21,22)(H,24,25).
What are the key properties of 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70112774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).