3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one

C26H25NO — CID 142916894

IUPAC3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one
SMILES[H]/N=C1\CCC2CCC=C(c3ccc(C)c(/C=C/c4ccccc4)c3)C=C2C1=O
InChIInChI=1S/C26H25NO/c1-18-10-12-23(16-21(18)13-11-19-6-3-2-4-7-19)22-9-5-8-20-14-15-25(27)26(28)24(20)17-22/h2-4,6-7,9-13,16-17,20,27H,5,8,14-15H2,1H3/b13-11+,27-25+
InChIKeyUPNRSXAAWKZFLD-AEJFMHABSA-N
MW367.49 g/mol
LogP6.27
Rot. Bonds3

About 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one

3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one (PubChem CID 142916894) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one.

Molecular Properties

Compound Name3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one
PubChem CID142916894
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one
SMILES[H]/N=C1\CCC2CCC=C(c3ccc(C)c(/C=C/c4ccccc4)c3)C=C2C1=O
InChIInChI=1S/C26H25NO/c1-18-10-12-23(16-21(18)13-11-19-6-3-2-4-7-19)22-9-5-8-20-14-15-25(27)26(28)24(20)17-22/h2-4,6-7,9-13,16-17,20,27H,5,8,14-15H2,1H3/b13-11+,27-25+
InChIKeyUPNRSXAAWKZFLD-AEJFMHABSA-N
XLogP6.27
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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2,6-Bis(2,4-dimethylbenzylidene)cyclohexanone
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2-Diazo-1-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)propane-1,3-dione
CID 101594243
10-Iminoanthracen-9(10h)-one
CID 282097
Phenanthrenchinonimid
CID 129633601
3-Imino-2-[4-methyl-3-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57061320
3-Imino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
CID 57285368
2-Imino-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 123661507
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-5-ethylidene-11-[3-fluoro-4-(4-iminocycloheptyl)phenyl]-6-methyl-9-methylideneundeca-3,6-dien-2-one
CID 123830906

Frequently Asked Questions

What is the IUPAC name of 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one?
The IUPAC name of 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one (CID 142916894) is 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one.
What is the SMILES notation for 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one?
The canonical SMILES for 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one is [H]/N=C1\CCC2CCC=C(c3ccc(C)c(/C=C/c4ccccc4)c3)C=C2C1=O.
What is the InChIKey of 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one?
The InChIKey is UPNRSXAAWKZFLD-AEJFMHABSA-N. The full InChI is InChI=1S/C26H25NO/c1-18-10-12-23(16-21(18)13-11-19-6-3-2-4-7-19)22-9-5-8-20-14-15-25(27)26(28)24(20)17-22/h2-4,6-7,9-13,16-17,20,27H,5,8,14-15H2,1H3/b13-11+,27-25+.
What are the key properties of 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one?
3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one has a molecular weight of 367.49 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one is sourced from PubChem (CID 142916894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).