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

C42H58N2O4 — CID 23300713

IUPAC(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
SMILESCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(=O)/C=C/c3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C42H58N2O4/c1-6-8-10-12-13-18-30-47-41-40(48-31-28-34(5)21-19-20-33(3)4)37-26-25-36(43-39(45)27-24-35-22-15-14-16-23-35)32-38(37)44(42(41)46)29-17-11-9-7-2/h14-16,20,22-28,32H,6-13,17-19,21,29-31H2,1-5H3,(H,43,45)/b27-24+,34-28+
InChIKeyOSEGTYWXVFABDS-UMXILRACSA-N
MW654.94 g/mol
LogP11.04
Rot. Bonds22

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

(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (PubChem CID 23300713) has the molecular formula C42H58N2O4 and a molecular weight of 654.94 g/mol. Its IUPAC name is (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
PubChem CID23300713
Molecular FormulaC42H58N2O4
Molecular Weight654.94 g/mol
Exact Mass654.44
IUPAC Name(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
SMILESCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(=O)/C=C/c3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C42H58N2O4/c1-6-8-10-12-13-18-30-47-41-40(48-31-28-34(5)21-19-20-33(3)4)37-26-25-36(43-39(45)27-24-35-22-15-14-16-23-35)32-38(37)44(42(41)46)29-17-11-9-7-2/h14-16,20,22-28,32H,6-13,17-19,21,29-31H2,1-5H3,(H,43,45)/b27-24+,34-28+
InChIKeyOSEGTYWXVFABDS-UMXILRACSA-N
XLogP11.04
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 511.04
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (CID 23300713) is (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(=O)/C=C/c3ccccc3)cc2n(CCCCCC)c1=O.
What is the InChIKey of (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The InChIKey is OSEGTYWXVFABDS-UMXILRACSA-N. The full InChI is InChI=1S/C42H58N2O4/c1-6-8-10-12-13-18-30-47-41-40(48-31-28-34(5)21-19-20-33(3)4)37-26-25-36(43-39(45)27-24-35-22-15-14-16-23-35)32-38(37)44(42(41)46)29-17-11-9-7-2/h14-16,20,22-28,32H,6-13,17-19,21,29-31H2,1-5H3,(H,43,45)/b27-24+,34-28+.
What are the key properties of (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide has a molecular weight of 654.94 g/mol, XLogP of 11.04, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 23300713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).