N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide

C27H29FN2O2 — CID 89348161

IUPACN-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide
SMILESC/C=C\C=C(/CC)c1cc(C)c2cc(-c3ccccc3F)cc(OCCNC(C)=O)c2n1
InChIInChI=1S/C27H29FN2O2/c1-5-7-10-20(6-2)25-15-18(3)23-16-21(22-11-8-9-12-24(22)28)17-26(27(23)30-25)32-14-13-29-19(4)31/h5,7-12,15-17H,6,13-14H2,1-4H3,(H,29,31)/b7-5-,20-10+
InChIKeyYNAYZLQOAPKIAI-IYJRJDJBSA-N
MW432.54 g/mol
LogP6.23
Rot. Bonds8

About N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide

N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide (PubChem CID 89348161) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide
PubChem CID89348161
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC NameN-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide
SMILESC/C=C\C=C(/CC)c1cc(C)c2cc(-c3ccccc3F)cc(OCCNC(C)=O)c2n1
InChIInChI=1S/C27H29FN2O2/c1-5-7-10-20(6-2)25-15-18(3)23-16-21(22-11-8-9-12-24(22)28)17-26(27(23)30-25)32-14-13-29-19(4)31/h5,7-12,15-17H,6,13-14H2,1-4H3,(H,29,31)/b7-5-,20-10+
InChIKeyYNAYZLQOAPKIAI-IYJRJDJBSA-N
XLogP6.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide?
The IUPAC name of N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide (CID 89348161) is N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide is C/C=C\C=C(/CC)c1cc(C)c2cc(-c3ccccc3F)cc(OCCNC(C)=O)c2n1.
What is the InChIKey of N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide?
The InChIKey is YNAYZLQOAPKIAI-IYJRJDJBSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-5-7-10-20(6-2)25-15-18(3)23-16-21(22-11-8-9-12-24(22)28)17-26(27(23)30-25)32-14-13-29-19(4)31/h5,7-12,15-17H,6,13-14H2,1-4H3,(H,29,31)/b7-5-,20-10+.
What are the key properties of N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide?
N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide has a molecular weight of 432.54 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide is sourced from PubChem (CID 89348161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).