methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate

C30H26F3NO4 — CID 91590334

IUPACmethyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(CNCc2ccc(OC(F)(F)F)cc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C30H26F3NO4/c1-36-29(35)25-13-9-21(10-14-25)17-23(20-37-28-8-4-6-24-5-2-3-7-27(24)28)19-34-18-22-11-15-26(16-12-22)38-30(31,32)33/h2-17,34H,18-20H2,1H3
InChIKeyRWVGXJUPXLQRDM-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.78
Rot. Bonds10

About methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate

methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate (PubChem CID 91590334) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
PubChem CID91590334
Molecular FormulaC30H26F3NO4
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Namemethyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(CNCc2ccc(OC(F)(F)F)cc2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C30H26F3NO4/c1-36-29(35)25-13-9-21(10-14-25)17-23(20-37-28-8-4-6-24-5-2-3-7-27(24)28)19-34-18-22-11-15-26(16-12-22)38-30(31,32)33/h2-17,34H,18-20H2,1H3
InChIKeyRWVGXJUPXLQRDM-UHFFFAOYSA-N
XLogP6.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 140547245
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
CID 140547243
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91299887
N-hydroxy-4-[2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 91528131
methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 142688001
2-naphthalen-1-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 94848502
methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91404250
4-[(Z)-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 24896815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate (CID 91590334) is methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(CNCc2ccc(OC(F)(F)F)cc2)COc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate?
The InChIKey is RWVGXJUPXLQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c1-36-29(35)25-13-9-21(10-14-25)17-23(20-37-28-8-4-6-24-5-2-3-7-27(24)28)19-34-18-22-11-15-26(16-12-22)38-30(31,32)33/h2-17,34H,18-20H2,1H3.
What are the key properties of methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate?
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate has a molecular weight of 521.54 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate is sourced from PubChem (CID 91590334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).