(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid

C25H17N3O4 — CID 10387579

IUPAC(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3cccnc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C25H17N3O4/c29-21(30)13-7-16-3-9-18(10-4-16)23-24(28-25-20(27-23)2-1-15-26-25)19-11-5-17(6-12-19)8-14-22(31)32/h1-15H,(H,29,30)(H,31,32)/b13-7+,14-8+
InChIKeyAENBGIQPNNBGPV-FNCQTZNRSA-N
MW423.43 g/mol
LogP4.55
Rot. Bonds6

About (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 10387579) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID10387579
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3cccnc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C25H17N3O4/c29-21(30)13-7-16-3-9-18(10-4-16)23-24(28-25-20(27-23)2-1-15-26-25)19-11-5-17(6-12-19)8-14-22(31)32/h1-15H,(H,29,30)(H,31,32)/b13-7+,14-8+
InChIKeyAENBGIQPNNBGPV-FNCQTZNRSA-N
XLogP4.55
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 10387579) is (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2nc3cccnc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is AENBGIQPNNBGPV-FNCQTZNRSA-N. The full InChI is InChI=1S/C25H17N3O4/c29-21(30)13-7-16-3-9-18(10-4-16)23-24(28-25-20(27-23)2-1-15-26-25)19-11-5-17(6-12-19)8-14-22(31)32/h1-15H,(H,29,30)(H,31,32)/b13-7+,14-8+.
What are the key properties of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 423.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10387579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).