(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene

C26H30N2O4 — CID 143014079

IUPAC(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene
SMILESC/C=C(\N=C(N)\C=C\c1ccccc1)C(=O)O.C=CC.O=C(O)C/C=C/c1ccccc1
InChIInChI=1S/C13H14N2O2.C10H10O2.C3H6/c1-2-11(13(16)17)15-12(14)9-8-10-6-4-3-5-7-10;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-2/h2-9H,1H3,(H2,14,15)(H,16,17);1-7H,8H2,(H,11,12);3H,1H2,2H3/b9-8+,11-2-;7-4+;
InChIKeyUGBAUVBLCQRVNU-HRZIZICFSA-N
MW434.54 g/mol
LogP5.41
Rot. Bonds7

About (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene

(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene (PubChem CID 143014079) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene.

Molecular Properties

Compound Name(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene
PubChem CID143014079
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene
SMILESC/C=C(\N=C(N)\C=C\c1ccccc1)C(=O)O.C=CC.O=C(O)C/C=C/c1ccccc1
InChIInChI=1S/C13H14N2O2.C10H10O2.C3H6/c1-2-11(13(16)17)15-12(14)9-8-10-6-4-3-5-7-10;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-2/h2-9H,1H3,(H2,14,15)(H,16,17);1-7H,8H2,(H,11,12);3H,1H2,2H3/b9-8+,11-2-;7-4+;
InChIKeyUGBAUVBLCQRVNU-HRZIZICFSA-N
XLogP5.41
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.41
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-phenylbut-3-enoic acid;prop-2-enenitrile
CID 67360679
2-methyl-3-(2-phenylethenyl)hexa-2,5-dienoic acid
CID 173072754
2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 70152927
(E)-3-phenylprop-2-enamide;prop-2-enamide
CID 66955302
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
3-bromoprop-1-enylbenzene;prop-1-ene
CID 67394567
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
4-phenylbut-3-enehydrazide
CID 173237990
(2E,6Z)-7-phenylhepta-2,6-dienamide
CID 70372296

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene?
The IUPAC name of (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene (CID 143014079) is (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene.
What is the SMILES notation for (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene?
The canonical SMILES for (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene is C/C=C(\N=C(N)\C=C\c1ccccc1)C(=O)O.C=CC.O=C(O)C/C=C/c1ccccc1.
What is the InChIKey of (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene?
The InChIKey is UGBAUVBLCQRVNU-HRZIZICFSA-N. The full InChI is InChI=1S/C13H14N2O2.C10H10O2.C3H6/c1-2-11(13(16)17)15-12(14)9-8-10-6-4-3-5-7-10;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-2/h2-9H,1H3,(H2,14,15)(H,16,17);1-7H,8H2,(H,11,12);3H,1H2,2H3/b9-8+,11-2-;7-4+;.
What are the key properties of (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene?
(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene has a molecular weight of 434.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene is sourced from PubChem (CID 143014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).