(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid

C19H17N3O3 — CID 70112095

IUPAC(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
SMILESNC(N)=Nc1cccc(C(=O)/C=C/c2cccc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C19H17N3O3/c20-19(21)22-16-6-2-5-15(12-16)17(23)9-7-13-3-1-4-14(11-13)8-10-18(24)25/h1-12H,(H,24,25)(H4,20,21,22)/b9-7+,10-8+
InChIKeyJTQBTLFUDXUFFN-FIFLTTCUSA-N
MW335.36 g/mol
LogP2.59
Rot. Bonds6

About (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 70112095) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID70112095
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
SMILESNC(N)=Nc1cccc(C(=O)/C=C/c2cccc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C19H17N3O3/c20-19(21)22-16-6-2-5-15(12-16)17(23)9-7-13-3-1-4-14(11-13)8-10-18(24)25/h1-12H,(H,24,25)(H4,20,21,22)/b9-7+,10-8+
InChIKeyJTQBTLFUDXUFFN-FIFLTTCUSA-N
XLogP2.59
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70112774
1,3-bis(3-azidophenyl)prop-2-en-1-one
CID 54371309
3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54134908
(E)-1-phenyl-3-(3-sulfanylphenyl)prop-2-en-1-one
CID 101356551
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
CID 90644413
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
(E)-3-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 88915064

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid (CID 70112095) is (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid is NC(N)=Nc1cccc(C(=O)/C=C/c2cccc(/C=C/C(=O)O)c2)c1.
What is the InChIKey of (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is JTQBTLFUDXUFFN-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-19(21)22-16-6-2-5-15(12-16)17(23)9-7-13-3-1-4-14(11-13)8-10-18(24)25/h1-12H,(H,24,25)(H4,20,21,22)/b9-7+,10-8+.
What are the key properties of (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70112095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).