8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one

C32H27NO3 — CID 76611325

IUPAC8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C=C2c3ccccc3CCc3cc(OCc4ccccc4)ccc32)cc2c1OCC(=O)N2
InChIInChI=1S/C32H27NO3/c1-21-15-23(17-30-32(21)36-20-31(34)33-30)16-29-27-10-6-5-9-24(27)11-12-25-18-26(13-14-28(25)29)35-19-22-7-3-2-4-8-22/h2-10,13-18H,11-12,19-20H2,1H3,(H,33,34)
InChIKeyIIDGLWJBRVVMIF-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.59
Rot. Bonds4

About 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one

8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 76611325) has the molecular formula C32H27NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID76611325
Molecular FormulaC32H27NO3
Molecular Weight473.57 g/mol
Exact Mass473.20
IUPAC Name8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C=C2c3ccccc3CCc3cc(OCc4ccccc4)ccc32)cc2c1OCC(=O)N2
InChIInChI=1S/C32H27NO3/c1-21-15-23(17-30-32(21)36-20-31(34)33-30)16-29-27-10-6-5-9-24(27)11-12-25-18-26(13-14-28(25)29)35-19-22-7-3-2-4-8-22/h2-10,13-18H,11-12,19-20H2,1H3,(H,33,34)
InChIKeyIIDGLWJBRVVMIF-UHFFFAOYSA-N
XLogP6.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one (CID 76611325) is 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one is Cc1cc(C=C2c3ccccc3CCc3cc(OCc4ccccc4)ccc32)cc2c1OCC(=O)N2.
What is the InChIKey of 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IIDGLWJBRVVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO3/c1-21-15-23(17-30-32(21)36-20-31(34)33-30)16-29-27-10-6-5-9-24(27)11-12-25-18-26(13-14-28(25)29)35-19-22-7-3-2-4-8-22/h2-10,13-18H,11-12,19-20H2,1H3,(H,33,34).
What are the key properties of 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one?
8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 473.57 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[(6-phenylmethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 76611325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).