methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate

C27H25NO3S — CID 140547243

IUPACmethyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/CNCc2cccs2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C27H25NO3S/c1-30-27(29)23-13-11-20(12-14-23)16-21(17-28-18-24-8-5-15-32-24)19-31-26-10-4-7-22-6-2-3-9-25(22)26/h2-16,28H,17-19H2,1H3/b21-16-
InChIKeyGJKIERGHUQPCQK-PGMHBOJBSA-N
MW443.57 g/mol
LogP5.94
Rot. Bonds9

About methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate

methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate (PubChem CID 140547243) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
PubChem CID140547243
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Namemethyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/CNCc2cccs2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C27H25NO3S/c1-30-27(29)23-13-11-20(12-14-23)16-21(17-28-18-24-8-5-15-32-24)19-31-26-10-4-7-22-6-2-3-9-25(22)26/h2-16,28H,17-19H2,1H3/b21-16-
InChIKeyGJKIERGHUQPCQK-PGMHBOJBSA-N
XLogP5.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate with MolForge

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Related Compounds

N-hydroxy-4-[2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 91528131
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 91590334
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]benzoate
CID 140547245
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
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
methyl 4-[2-[(N-ethyl-2-hydroxyanilino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 91299887
4-[(E)-2-[[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987171
methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 66986986
4-[(Z)-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 24896815
methyl 4-[(Z)-2-[[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 142688001

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate (CID 140547243) is methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(/CNCc2cccs2)COc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate?
The InChIKey is GJKIERGHUQPCQK-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-30-27(29)23-13-11-20(12-14-23)16-21(17-28-18-24-8-5-15-32-24)19-31-26-10-4-7-22-6-2-3-9-25(22)26/h2-16,28H,17-19H2,1H3/b21-16-.
What are the key properties of methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate?
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate has a molecular weight of 443.57 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 140547243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).