4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid

C25H25N3O5 — CID 134084894

IUPAC4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccc(C#N)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H25N3O5/c1-17(2)33-13-3-12-27-21-10-9-20(25(31)32)14-22(21)28(16-24(27)30)23(29)11-8-18-4-6-19(15-26)7-5-18/h4-11,14,17H,3,12-13,16H2,1-2H3,(H,31,32)/b11-8+
InChIKeyKJXIBTJCGTYVGF-DHZHZOJOSA-N
MW447.49 g/mol
LogP3.46
Rot. Bonds8

About 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid

4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084894) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
PubChem CID134084894
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
SMILESCC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccc(C#N)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H25N3O5/c1-17(2)33-13-3-12-27-21-10-9-20(25(31)32)14-22(21)28(16-24(27)30)23(29)11-8-18-4-6-19(15-26)7-5-18/h4-11,14,17H,3,12-13,16H2,1-2H3,(H,31,32)/b11-8+
InChIKeyKJXIBTJCGTYVGF-DHZHZOJOSA-N
XLogP3.46
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-4-[(E)-3-phenylprop-2-enoyl]-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid
CID 134084897
2-oxo-1-(3-propan-2-yloxypropyl)-4-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-quinoxaline-6-carboxylic acid
CID 134084899
2-oxo-1-(2-propan-2-yloxyethyl)-3H-indole-5-carboxylic acid
CID 102711222
1-butyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084760
1-butyl-2-oxo-4-(2-thiomorpholin-4-ylacetyl)-3H-quinoxaline-6-carboxylic acid
CID 134084745
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
1-butyl-4-[2-(4-methoxycarbonylpiperidin-1-yl)acetyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084752
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
1-(4-cyanobutyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711347
propan-2-yl 3-(4-cyanophenyl)prop-2-enoate
CID 112722924

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid (CID 134084894) is 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid is CC(C)OCCCN1C(=O)CN(C(=O)/C=C/c2ccc(C#N)cc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
The InChIKey is KJXIBTJCGTYVGF-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-17(2)33-13-3-12-27-21-10-9-20(25(31)32)14-22(21)28(16-24(27)30)23(29)11-8-18-4-6-19(15-26)7-5-18/h4-11,14,17H,3,12-13,16H2,1-2H3,(H,31,32)/b11-8+.
What are the key properties of 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid?
4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-2-oxo-1-(3-propan-2-yloxypropyl)-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).