7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen

C25H31FN2O3 — CID 143539625

IUPAC7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen
SMILESC=CC(OCc1c(-c2ccc(F)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2)=C(C)C.[H][H]
InChIInChI=1S/C25H29FN2O3.H2/c1-8-21(15(2)3)31-14-19-17(18-10-9-16(26)13-22(18)30-7)11-12-20-23(19)28(6)24(29)25(4,5)27-20;/h8-13,27H,1,14H2,2-7H3;1H
InChIKeyVOWFLUPZBNFWBX-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.91
Rot. Bonds6

About 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen

7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen (PubChem CID 143539625) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen.

Molecular Properties

Compound Name7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen
PubChem CID143539625
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen
SMILESC=CC(OCc1c(-c2ccc(F)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2)=C(C)C.[H][H]
InChIInChI=1S/C25H29FN2O3.H2/c1-8-21(15(2)3)31-14-19-17(18-10-9-16(26)13-22(18)30-7)11-12-20-23(19)28(6)24(29)25(4,5)27-20;/h8-13,27H,1,14H2,2-7H3;1H
InChIKeyVOWFLUPZBNFWBX-UHFFFAOYSA-N
XLogP5.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen?
The IUPAC name of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen (CID 143539625) is 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen.
What is the SMILES notation for 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen?
The canonical SMILES for 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen is C=CC(OCc1c(-c2ccc(F)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2)=C(C)C.[H][H].
What is the InChIKey of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen?
The InChIKey is VOWFLUPZBNFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3.H2/c1-8-21(15(2)3)31-14-19-17(18-10-9-16(26)13-22(18)30-7)11-12-20-23(19)28(6)24(29)25(4,5)27-20;/h8-13,27H,1,14H2,2-7H3;1H.
What are the key properties of 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen?
7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen has a molecular weight of 426.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen is sourced from PubChem (CID 143539625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).