6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one

C25H23NO3 — CID 71032597

IUPAC6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(/C=C2/C3=C(CCc4ccccc42)CC(O)C=C3)cc2c1OCC(=O)N2
InChIInChI=1S/C25H23NO3/c1-15-10-16(12-23-25(15)29-14-24(28)26-23)11-22-20-5-3-2-4-17(20)6-7-18-13-19(27)8-9-21(18)22/h2-5,8-12,19,27H,6-7,13-14H2,1H3,(H,26,28)/b22-11+
InChIKeyXUTBFPWBUJTGHW-SSDVNMTOSA-N
MW385.46 g/mol
LogP4.43
Rot. Bonds1

About 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one

6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 71032597) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one
PubChem CID71032597
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(/C=C2/C3=C(CCc4ccccc42)CC(O)C=C3)cc2c1OCC(=O)N2
InChIInChI=1S/C25H23NO3/c1-15-10-16(12-23-25(15)29-14-24(28)26-23)11-22-20-5-3-2-4-17(20)6-7-18-13-19(27)8-9-21(18)22/h2-5,8-12,19,27H,6-7,13-14H2,1H3,(H,26,28)/b22-11+
InChIKeyXUTBFPWBUJTGHW-SSDVNMTOSA-N
XLogP4.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one (CID 71032597) is 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one is Cc1cc(/C=C2/C3=C(CCc4ccccc42)CC(O)C=C3)cc2c1OCC(=O)N2.
What is the InChIKey of 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XUTBFPWBUJTGHW-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H23NO3/c1-15-10-16(12-23-25(15)29-14-24(28)26-23)11-22-20-5-3-2-4-17(20)6-7-18-13-19(27)8-9-21(18)22/h2-5,8-12,19,27H,6-7,13-14H2,1H3,(H,26,28)/b22-11+.
What are the key properties of 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one?
6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 385.46 g/mol, XLogP of 4.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(13-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaenylidene)methyl]-8-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 71032597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).