[2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate

C43H38FNO7 — CID 134195066

IUPAC[2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate
SMILES[H]/N=C/c1cc(C#Cc2ccccc2)ccc1OC(=O)c1ccc(OC(O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1
InChIInChI=1S/C43H38FNO7/c44-37-25-34(43(47)51-38-16-9-29(21-35(38)26-45)8-7-28-5-2-1-3-6-28)14-18-39(37)52-42(46)33-12-11-32-24-36(15-13-31(32)23-33)49-20-4-19-48-27-30-10-17-40-41(22-30)50-40/h1-3,5-6,9,11-16,18,21,23-26,30,40-42,45-46H,4,10,17,19-20,22,27H2/b45-26+
InChIKeyMUEPHDYXCUDFPN-JJHRWBALSA-N
MW699.78 g/mol
LogP8.02
Rot. Bonds13

About [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate

[2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate (PubChem CID 134195066) has the molecular formula C43H38FNO7 and a molecular weight of 699.78 g/mol. Its IUPAC name is [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate
PubChem CID134195066
Molecular FormulaC43H38FNO7
Molecular Weight699.78 g/mol
Exact Mass699.26
IUPAC Name[2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate
SMILES[H]/N=C/c1cc(C#Cc2ccccc2)ccc1OC(=O)c1ccc(OC(O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1
InChIInChI=1S/C43H38FNO7/c44-37-25-34(43(47)51-38-16-9-29(21-35(38)26-45)8-7-28-5-2-1-3-6-28)14-18-39(37)52-42(46)33-12-11-32-24-36(15-13-31(32)23-33)49-20-4-19-48-27-30-10-17-40-41(22-30)50-40/h1-3,5-6,9,11-16,18,21,23-26,30,40-42,45-46H,4,10,17,19-20,22,27H2/b45-26+
InChIKeyMUEPHDYXCUDFPN-JJHRWBALSA-N
XLogP8.02
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-4-[2-methanimidoyl-4-(2-phenylethynyl)phenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
CID 134189535
[2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate
CID 129146528
[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58453487
[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
CID 58453477
[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[(4-phenylphenyl)methoxy]phenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboximidate
CID 145093794
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220368
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220286
[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
CID 134189527
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88957932
[4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
CID 172930855

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate?
The IUPAC name of [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate (CID 134195066) is [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate?
The canonical SMILES for [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate is [H]/N=C/c1cc(C#Cc2ccccc2)ccc1OC(=O)c1ccc(OC(O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1.
What is the InChIKey of [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate?
The InChIKey is MUEPHDYXCUDFPN-JJHRWBALSA-N. The full InChI is InChI=1S/C43H38FNO7/c44-37-25-34(43(47)51-38-16-9-29(21-35(38)26-45)8-7-28-5-2-1-3-6-28)14-18-39(37)52-42(46)33-12-11-32-24-36(15-13-31(32)23-33)49-20-4-19-48-27-30-10-17-40-41(22-30)50-40/h1-3,5-6,9,11-16,18,21,23-26,30,40-42,45-46H,4,10,17,19-20,22,27H2/b45-26+.
What are the key properties of [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate?
[2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate has a molecular weight of 699.78 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methanimidoyl-4-(2-phenylethynyl)phenyl] 3-fluoro-4-[hydroxy-[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]benzoate is sourced from PubChem (CID 134195066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).