N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide

C40H54N2O4 — CID 70251869

IUPACN-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
SMILESCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCC)c2cc(NC(=O)C=Cc3ccccc3)ccc12
InChIInChI=1S/C40H54N2O4/c1-6-8-10-15-27-42-36-30-34(41-37(43)25-22-33-20-13-12-14-21-33)23-24-35(36)38(45-28-16-11-9-7-2)39(40(42)44)46-29-26-32(5)19-17-18-31(3)4/h12-14,18,20-26,30H,6-11,15-17,19,27-29H2,1-5H3,(H,41,43)/b25-22?,32-26+
InChIKeyAFCCFDGRVKENAJ-WXFNJOELSA-N
MW626.88 g/mol
LogP10.26
Rot. Bonds20

About N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide

N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (PubChem CID 70251869) has the molecular formula C40H54N2O4 and a molecular weight of 626.88 g/mol. Its IUPAC name is N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
PubChem CID70251869
Molecular FormulaC40H54N2O4
Molecular Weight626.88 g/mol
Exact Mass626.41
IUPAC NameN-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
SMILESCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCC)c2cc(NC(=O)C=Cc3ccccc3)ccc12
InChIInChI=1S/C40H54N2O4/c1-6-8-10-15-27-42-36-30-34(41-37(43)25-22-33-20-13-12-14-21-33)23-24-35(36)38(45-28-16-11-9-7-2)39(40(42)44)46-29-26-32(5)19-17-18-31(3)4/h12-14,18,20-26,30H,6-11,15-17,19,27-29H2,1-5H3,(H,41,43)/b25-22?,32-26+
InChIKeyAFCCFDGRVKENAJ-WXFNJOELSA-N
XLogP10.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 510.26
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300713
(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300470
N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 54572786
[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
CID 23301167
N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide
CID 23300159
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
7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one
CID 54275076
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
CID 23301166
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (CID 70251869) is N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCC)c2cc(NC(=O)C=Cc3ccccc3)ccc12.
What is the InChIKey of N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The InChIKey is AFCCFDGRVKENAJ-WXFNJOELSA-N. The full InChI is InChI=1S/C40H54N2O4/c1-6-8-10-15-27-42-36-30-34(41-37(43)25-22-33-20-13-12-14-21-33)23-24-35(36)38(45-28-16-11-9-7-2)39(40(42)44)46-29-26-32(5)19-17-18-31(3)4/h12-14,18,20-26,30H,6-11,15-17,19,27-29H2,1-5H3,(H,41,43)/b25-22?,32-26+.
What are the key properties of N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide has a molecular weight of 626.88 g/mol, XLogP of 10.26, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 70251869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).