1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one

C39H60N2O3 — CID 23300272

IUPAC1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
SMILESCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2n(CCCC)c1=O
InChIInChI=1S/C39H60N2O3/c1-9-11-13-14-27-43-38-37(44-28-24-33(8)20-16-18-31(5)6)35-22-21-34(29-36(35)41(39(38)42)26-12-10-2)40-25-23-32(7)19-15-17-30(3)4/h17-18,21-24,29,40H,9-16,19-20,25-28H2,1-8H3/b32-23+,33-24+
InChIKeyGEQMUCKZFSERIW-GRSDYBEUSA-N
MW604.92 g/mol
LogP10.94
Rot. Bonds21

About 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one

1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one (PubChem CID 23300272) has the molecular formula C39H60N2O3 and a molecular weight of 604.92 g/mol. Its IUPAC name is 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
PubChem CID23300272
Molecular FormulaC39H60N2O3
Molecular Weight604.92 g/mol
Exact Mass604.46
IUPAC Name1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
SMILESCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2n(CCCC)c1=O
InChIInChI=1S/C39H60N2O3/c1-9-11-13-14-27-43-38-37(44-28-24-33(8)20-16-18-31(5)6)35-22-21-34(29-36(35)41(39(38)42)26-12-10-2)40-25-23-32(7)19-15-17-30(3)4/h17-18,21-24,29,40H,9-16,19-20,25-28H2,1-8H3/b32-23+,33-24+
InChIKeyGEQMUCKZFSERIW-GRSDYBEUSA-N
XLogP10.94
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23301254
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 23301224
7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one
CID 54275076
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
CID 54151570
N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
CID 23301166
N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 70251869
(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300713
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one
CID 54152349
7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
CID 54250246

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
The IUPAC name of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one (CID 23300272) is 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one.
What is the SMILES notation for 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
The canonical SMILES for 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one is CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2n(CCCC)c1=O.
What is the InChIKey of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
The InChIKey is GEQMUCKZFSERIW-GRSDYBEUSA-N. The full InChI is InChI=1S/C39H60N2O3/c1-9-11-13-14-27-43-38-37(44-28-24-33(8)20-16-18-31(5)6)35-22-21-34(29-36(35)41(39(38)42)26-12-10-2)40-25-23-32(7)19-15-17-30(3)4/h17-18,21-24,29,40H,9-16,19-20,25-28H2,1-8H3/b32-23+,33-24+.
What are the key properties of 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one has a molecular weight of 604.92 g/mol, XLogP of 10.94, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one is sourced from PubChem (CID 23300272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).