(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid

C23H29NO4 — CID 87757872

IUPAC(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid
SMILESCC(/C=C/C(=O)N1CCOc2cc3c(cc21)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C23H29NO4/c1-15(12-21(26)27)6-7-20(25)24-10-11-28-19-14-17-16(13-18(19)24)22(2,3)8-9-23(17,4)5/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/b7-6+,15-12+
InChIKeyYPWMDWHYOXPQKK-SIKOUFMJSA-N
MW383.49 g/mol
LogP4.35
Rot. Bonds3

About (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid

(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid (PubChem CID 87757872) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid
PubChem CID87757872
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid
SMILESCC(/C=C/C(=O)N1CCOc2cc3c(cc21)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C23H29NO4/c1-15(12-21(26)27)6-7-20(25)24-10-11-28-19-14-17-16(13-18(19)24)22(2,3)8-9-23(17,4)5/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/b7-6+,15-12+
InChIKeyYPWMDWHYOXPQKK-SIKOUFMJSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid (CID 87757872) is (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid is CC(/C=C/C(=O)N1CCOc2cc3c(cc21)C(C)(C)CCC3(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid?
The InChIKey is YPWMDWHYOXPQKK-SIKOUFMJSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15(12-21(26)27)6-7-20(25)24-10-11-28-19-14-17-16(13-18(19)24)22(2,3)8-9-23(17,4)5/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/b7-6+,15-12+.
What are the key properties of (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid?
(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 87757872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).