methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate

C27H23F2NO3 — CID 144798652

IUPACmethyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(CNCc3ccc(F)c(OC)c3)cc3ccccc23)ccc1F
InChIInChI=1S/C27H23F2NO3/c1-32-26-13-17(7-9-25(26)29)15-30-16-18-11-19-5-3-4-6-21(19)22(12-18)20-8-10-24(28)23(14-20)27(31)33-2/h3-14,30H,15-16H2,1-2H3
InChIKeyJAWIVFJIWWBOCO-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.87
Rot. Bonds7

About methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate

methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate (PubChem CID 144798652) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate
PubChem CID144798652
Molecular FormulaC27H23F2NO3
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Namemethyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(CNCc3ccc(F)c(OC)c3)cc3ccccc23)ccc1F
InChIInChI=1S/C27H23F2NO3/c1-32-26-13-17(7-9-25(26)29)15-30-16-18-11-19-5-3-4-6-21(19)22(12-18)20-8-10-24(28)23(14-20)27(31)33-2/h3-14,30H,15-16H2,1-2H3
InChIKeyJAWIVFJIWWBOCO-UHFFFAOYSA-N
XLogP5.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
CID 122422062
1-naphthalen-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 775222
(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride
CID 122422145
1-(4-fluoro-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 81284399
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate
CID 55666490
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
methyl 2-fluoro-5-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218107
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
3-[2-fluoro-4-[3-[(propan-2-ylamino)methyl]naphthalen-1-yl]phenyl]propanoic acid
CID 123903818
2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
CID 53228031
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate (CID 144798652) is methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate is COC(=O)c1cc(-c2cc(CNCc3ccc(F)c(OC)c3)cc3ccccc23)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate?
The InChIKey is JAWIVFJIWWBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-32-26-13-17(7-9-25(26)29)15-30-16-18-11-19-5-3-4-6-21(19)22(12-18)20-8-10-24(28)23(14-20)27(31)33-2/h3-14,30H,15-16H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate?
methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate has a molecular weight of 447.48 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate is sourced from PubChem (CID 144798652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).