2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione

C28H37NO2 — CID 143231881

IUPAC2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione
SMILESC=C(/C=C\C=C/C)CN1C(CC2CCCCC2)=CCC2=C1C(=O)C(=CC)C(=O)C2CC
InChIInChI=1S/C28H37NO2/c1-5-8-10-13-20(4)19-29-22(18-21-14-11-9-12-15-21)16-17-25-23(6-2)27(30)24(7-3)28(31)26(25)29/h5,7-8,10,13,16,21,23H,4,6,9,11-12,14-15,17-19H2,1-3H3/b8-5-,13-10-,24-7?
InChIKeyFSHCADPXVIOLLN-APZHPNSKSA-N
MW419.61 g/mol
LogP6.61
Rot. Bonds7

About 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione

2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione (PubChem CID 143231881) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione
PubChem CID143231881
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione
SMILESC=C(/C=C\C=C/C)CN1C(CC2CCCCC2)=CCC2=C1C(=O)C(=CC)C(=O)C2CC
InChIInChI=1S/C28H37NO2/c1-5-8-10-13-20(4)19-29-22(18-21-14-11-9-12-15-21)16-17-25-23(6-2)27(30)24(7-3)28(31)26(25)29/h5,7-8,10,13,16,21,23H,4,6,9,11-12,14-15,17-19H2,1-3H3/b8-5-,13-10-,24-7?
InChIKeyFSHCADPXVIOLLN-APZHPNSKSA-N
XLogP6.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione?
The IUPAC name of 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione (CID 143231881) is 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione.
What is the SMILES notation for 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione?
The canonical SMILES for 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione is C=C(/C=C\C=C/C)CN1C(CC2CCCCC2)=CCC2=C1C(=O)C(=CC)C(=O)C2CC.
What is the InChIKey of 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione?
The InChIKey is FSHCADPXVIOLLN-APZHPNSKSA-N. The full InChI is InChI=1S/C28H37NO2/c1-5-8-10-13-20(4)19-29-22(18-21-14-11-9-12-15-21)16-17-25-23(6-2)27(30)24(7-3)28(31)26(25)29/h5,7-8,10,13,16,21,23H,4,6,9,11-12,14-15,17-19H2,1-3H3/b8-5-,13-10-,24-7?.
What are the key properties of 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione?
2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione has a molecular weight of 419.61 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-5-ethyl-7-ethylidene-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-4,5-dihydroquinoline-6,8-dione is sourced from PubChem (CID 143231881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).