8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

C27H19NO3 — CID 101005281

IUPAC8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILESCc1cccc(C)c1/N=C1\OC(=O)c2cccc3c(C(=O)c4ccccc4)ccc1c23
InChIInChI=1S/C27H19NO3/c1-16-8-6-9-17(2)24(16)28-26-21-15-14-20(25(29)18-10-4-3-5-11-18)19-12-7-13-22(23(19)21)27(30)31-26/h3-15H,1-2H3/b28-26-
InChIKeyXRLSRRZCBLESTD-SGEDCAFJSA-N
MW405.45 g/mol
LogP5.94
Rot. Bonds3

About 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (PubChem CID 101005281) has the molecular formula C27H19NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one.

Molecular Properties

Compound Name8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
PubChem CID101005281
Molecular FormulaC27H19NO3
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILESCc1cccc(C)c1/N=C1\OC(=O)c2cccc3c(C(=O)c4ccccc4)ccc1c23
InChIInChI=1S/C27H19NO3/c1-16-8-6-9-17(2)24(16)28-26-21-15-14-20(25(29)18-10-4-3-5-11-18)19-12-7-13-22(23(19)21)27(30)31-26/h3-15H,1-2H3/b28-26-
InChIKeyXRLSRRZCBLESTD-SGEDCAFJSA-N
XLogP5.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 154260379
1-benzoylbenzo[c]chromen-6-one
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CID 67637668
10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
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[2-methoxy-3-(4-methoxyphenyl)phenyl]-phenylmethanone
CID 154019632
[2-benzoyl-3,4-bis(2,3-dibenzoylphenyl)phenyl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The IUPAC name of 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (CID 101005281) is 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one.
What is the SMILES notation for 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The canonical SMILES for 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one is Cc1cccc(C)c1/N=C1\OC(=O)c2cccc3c(C(=O)c4ccccc4)ccc1c23.
What is the InChIKey of 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The InChIKey is XRLSRRZCBLESTD-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H19NO3/c1-16-8-6-9-17(2)24(16)28-26-21-15-14-20(25(29)18-10-4-3-5-11-18)19-12-7-13-22(23(19)21)27(30)31-26/h3-15H,1-2H3/b28-26-.
What are the key properties of 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one has a molecular weight of 405.45 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one is sourced from PubChem (CID 101005281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).