3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one

C37H43NO — CID 123418217

IUPAC3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one
SMILES[H]N=C1CCCC(c2cccc(C3=Cc4cc(C=CC(=O)C5=C(C)C(C)=C(C)CCC5)ccc4CC3)c2)CCC1
InChIInChI=1S/C37H43NO/c1-25-8-4-15-36(27(3)26(25)2)37(39)21-17-28-16-18-30-19-20-33(24-34(30)22-28)32-12-5-11-31(23-32)29-9-6-13-35(38)14-7-10-29/h5,11-12,16-18,21-24,29,38H,4,6-10,13-15,19-20H2,1-3H3/b21-17?,38-35-
InChIKeyBJJCWEFHZBIWFB-UTCBIQEESA-N
MW517.76 g/mol
LogP10.05
Rot. Bonds5

About 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one

3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one (PubChem CID 123418217) has the molecular formula C37H43NO and a molecular weight of 517.76 g/mol. Its IUPAC name is 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one
PubChem CID123418217
Molecular FormulaC37H43NO
Molecular Weight517.76 g/mol
Exact Mass517.33
IUPAC Name3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one
SMILES[H]N=C1CCCC(c2cccc(C3=Cc4cc(C=CC(=O)C5=C(C)C(C)=C(C)CCC5)ccc4CC3)c2)CCC1
InChIInChI=1S/C37H43NO/c1-25-8-4-15-36(27(3)26(25)2)37(39)21-17-28-16-18-30-19-20-33(24-34(30)22-28)32-12-5-11-31(23-32)29-9-6-13-35(38)14-7-10-29/h5,11-12,16-18,21-24,29,38H,4,6-10,13-15,19-20H2,1-3H3/b21-17?,38-35-
InChIKeyBJJCWEFHZBIWFB-UTCBIQEESA-N
XLogP10.05
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 129633601
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CID 123830906
1-[4-[11-[2-(1-fluorocyclohexyl)ethyl]-3-[(Z)-4-methyl-2-oxohex-3-en-3-yl]-9-bicyclo[6.5.0]trideca-1,3,6,7,9-pentaenyl]phenyl]-1-imino-4-methylhex-4-en-3-one
CID 124034518
(4Z)-6-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[(E)-6-[3-fluoro-4-(4-iminocyclooctyl)phenyl]-4-methylhex-3-enylidene]-5-methylidenecyclohept-2-en-1-one
CID 144225574
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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one (CID 123418217) is 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one is [H]N=C1CCCC(c2cccc(C3=Cc4cc(C=CC(=O)C5=C(C)C(C)=C(C)CCC5)ccc4CC3)c2)CCC1.
What is the InChIKey of 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one?
The InChIKey is BJJCWEFHZBIWFB-UTCBIQEESA-N. The full InChI is InChI=1S/C37H43NO/c1-25-8-4-15-36(27(3)26(25)2)37(39)21-17-28-16-18-30-19-20-33(24-34(30)22-28)32-12-5-11-31(23-32)29-9-6-13-35(38)14-7-10-29/h5,11-12,16-18,21-24,29,38H,4,6-10,13-15,19-20H2,1-3H3/b21-17?,38-35-.
What are the key properties of 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one?
3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one has a molecular weight of 517.76 g/mol, XLogP of 10.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(5-iminocyclooctyl)phenyl]-5,6-dihydronaphthalen-2-yl]-1-(2,3,4-trimethylcyclohepta-1,3-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 123418217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).