7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid

C27H30FNO3 — CID 66987273

IUPAC7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid
SMILESO=C(O)CCCCC=C(CNCCc1ccc(F)cc1)COc1cccc2ccccc12
InChIInChI=1S/C27H30FNO3/c28-24-15-13-21(14-16-24)17-18-29-19-22(7-2-1-3-12-27(30)31)20-32-26-11-6-9-23-8-4-5-10-25(23)26/h4-11,13-16,29H,1-3,12,17-20H2,(H,30,31)
InChIKeyREQCIQYZTSYHLZ-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.76
Rot. Bonds13

About 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid

7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid (PubChem CID 66987273) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid.

Molecular Properties

Compound Name7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid
PubChem CID66987273
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid
SMILESO=C(O)CCCCC=C(CNCCc1ccc(F)cc1)COc1cccc2ccccc12
InChIInChI=1S/C27H30FNO3/c28-24-15-13-21(14-16-24)17-18-29-19-22(7-2-1-3-12-27(30)31)20-32-26-11-6-9-23-8-4-5-10-25(23)26/h4-11,13-16,29H,1-3,12,17-20H2,(H,30,31)
InChIKeyREQCIQYZTSYHLZ-UHFFFAOYSA-N
XLogP5.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 66987025
(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 141170930
methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
CID 66987341
(Z)-N-[4-(dimethylamino)butyl]-N'-hydroxy-3-(naphthalen-1-yloxymethyl)non-3-enediamide
CID 167158499
N-[(4-fluorophenyl)methyl]-2-(2-phenylethylamino)acetamide
CID 108997842
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419
N-[2-(4-methoxyphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 748766
N-(4-fluorophenyl)-2-[(2-naphthalen-1-yloxyacetyl)amino]acetamide
CID 7851076
(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
CID 87226126
N-hydroxy-7-(naphthalen-1-yloxymethyl)-8-[(1-propan-2-ylpiperidin-4-yl)amino]oct-6-enamide
CID 74349091
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid?
The IUPAC name of 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid (CID 66987273) is 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid.
What is the SMILES notation for 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid?
The canonical SMILES for 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid is O=C(O)CCCCC=C(CNCCc1ccc(F)cc1)COc1cccc2ccccc12.
What is the InChIKey of 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid?
The InChIKey is REQCIQYZTSYHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c28-24-15-13-21(14-16-24)17-18-29-19-22(7-2-1-3-12-27(30)31)20-32-26-11-6-9-23-8-4-5-10-25(23)26/h4-11,13-16,29H,1-3,12,17-20H2,(H,30,31).
What are the key properties of 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid?
7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid has a molecular weight of 435.54 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid is sourced from PubChem (CID 66987273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).