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

C38H50N2O4 — CID 23300470

IUPAC(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
SMILESCCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(OCCCC)c2ccc(NC(=O)/C=C/c3ccccc3)cc21
InChIInChI=1S/C38H50N2O4/c1-6-8-10-14-25-40-34-28-32(39-35(41)23-20-31-18-12-11-13-19-31)21-22-33(34)36(43-26-9-7-2)37(38(40)42)44-27-24-30(5)17-15-16-29(3)4/h11-13,16,18-24,28H,6-10,14-15,17,25-27H2,1-5H3,(H,39,41)/b23-20+,30-24+
InChIKeyOOEBYWUUHLAHHA-ZHPQQGFUSA-N
MW598.83 g/mol
LogP9.48
Rot. Bonds18

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

(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (PubChem CID 23300470) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
PubChem CID23300470
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC Name(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
SMILESCCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(OCCCC)c2ccc(NC(=O)/C=C/c3ccccc3)cc21
InChIInChI=1S/C38H50N2O4/c1-6-8-10-14-25-40-34-28-32(39-35(41)23-20-31-18-12-11-13-19-31)21-22-33(34)36(43-26-9-7-2)37(38(40)42)44-27-24-30(5)17-15-16-29(3)4/h11-13,16,18-24,28H,6-10,14-15,17,25-27H2,1-5H3,(H,39,41)/b23-20+,30-24+
InChIKeyOOEBYWUUHLAHHA-ZHPQQGFUSA-N
XLogP9.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 59.48
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-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (CID 23300470) is (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is CCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(OCCCC)c2ccc(NC(=O)/C=C/c3ccccc3)cc21.
What is the InChIKey of (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
The InChIKey is OOEBYWUUHLAHHA-ZHPQQGFUSA-N. The full InChI is InChI=1S/C38H50N2O4/c1-6-8-10-14-25-40-34-28-32(39-35(41)23-20-31-18-12-11-13-19-31)21-22-33(34)36(43-26-9-7-2)37(38(40)42)44-27-24-30(5)17-15-16-29(3)4/h11-13,16,18-24,28H,6-10,14-15,17,25-27H2,1-5H3,(H,39,41)/b23-20+,30-24+.
What are the key properties of (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?
(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide has a molecular weight of 598.83 g/mol, XLogP of 9.48, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 23300470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).