(E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid

C26H20N2O4 — CID 21334828

IUPAC(E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3ccccc3nc2-c2ccc(/C=C/C(O)O)cc2)cc1
InChIInChI=1S/C26H20N2O4/c29-23(30)15-9-17-5-11-19(12-6-17)25-26(28-22-4-2-1-3-21(22)27-25)20-13-7-18(8-14-20)10-16-24(31)32/h1-16,23,29-30H,(H,31,32)/b15-9+,16-10+
InChIKeyNTLQJAMNIDRUBC-KAVGSWPWSA-N
MW424.46 g/mol
LogP4.39
Rot. Bonds6

About (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 21334828) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
PubChem CID21334828
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name(E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3ccccc3nc2-c2ccc(/C=C/C(O)O)cc2)cc1
InChIInChI=1S/C26H20N2O4/c29-23(30)15-9-17-5-11-19(12-6-17)25-26(28-22-4-2-1-3-21(22)27-25)20-13-7-18(8-14-20)10-16-24(31)32/h1-16,23,29-30H,(H,31,32)/b15-9+,16-10+
InChIKeyNTLQJAMNIDRUBC-KAVGSWPWSA-N
XLogP4.39
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Bis(4 carboxyphenyl)quinoxaline
CID 67696592
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
CID 59926035
2-Quinolineacrylic acid, alpha-2-quinolylmethyl-
CID 6478451
4-(3-phenylquinoxalin-2-yl)benzoic Acid
CID 4737061
dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate
CID 15941873
Phenazine fumaric acid
CID 20446339
Dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum
CID 72794534
Phenazine mesaconic acid
CID 139195556
Phenazine bis(maleic acid)
CID 139195557
Phenazine bis (citraconic acid)
CID 139195558
(E)-2-methylbut-2-enedioic acid;phenazine;hydrate
CID 139196710
(E)-3-(3-phenylquinoxalin-2-yl)prop-2-enoic acid
CID 5966984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid (CID 21334828) is (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2nc3ccccc3nc2-c2ccc(/C=C/C(O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is NTLQJAMNIDRUBC-KAVGSWPWSA-N. The full InChI is InChI=1S/C26H20N2O4/c29-23(30)15-9-17-5-11-19(12-6-17)25-26(28-22-4-2-1-3-21(22)27-25)20-13-7-18(8-14-20)10-16-24(31)32/h1-16,23,29-30H,(H,31,32)/b15-9+,16-10+.
What are the key properties of (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 424.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-[4-[(E)-3,3-dihydroxyprop-1-enyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21334828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).