methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate

C27H23NO5 — CID 66986986

IUPACmethyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C27H23NO5/c1-31-27(30)21-13-11-19(12-14-21)16-22(26(29)28-17-23-8-5-15-32-23)18-33-25-10-4-7-20-6-2-3-9-24(20)25/h2-16H,17-18H2,1H3,(H,28,29)/b22-16+
InChIKeyLLJLKZHIYMZCLU-CJLVFECKSA-N
MW441.48 g/mol
LogP5.00
Rot. Bonds8

About methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 66986986) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
PubChem CID66986986
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Namemethyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C27H23NO5/c1-31-27(30)21-13-11-19(12-14-21)16-22(26(29)28-17-23-8-5-15-32-23)18-33-25-10-4-7-20-6-2-3-9-24(20)25/h2-16H,17-18H2,1H3,(H,28,29)/b22-16+
InChIKeyLLJLKZHIYMZCLU-CJLVFECKSA-N
XLogP5.00
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66986973
methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
CID 66987062
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
(2E)-2-benzylidene-N-(furan-2-ylmethyl)butanamide
CID 110298754
N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzoate
CID 140547243
methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 34240809
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
N-hydroxy-4-[(E)-3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 24898347
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 142687471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate (CID 66986986) is methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)C(=O)NCc2ccco2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is LLJLKZHIYMZCLU-CJLVFECKSA-N. The full InChI is InChI=1S/C27H23NO5/c1-31-27(30)21-13-11-19(12-14-21)16-22(26(29)28-17-23-8-5-15-32-23)18-33-25-10-4-7-20-6-2-3-9-24(20)25/h2-16H,17-18H2,1H3,(H,28,29)/b22-16+.
What are the key properties of methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 441.48 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 66986986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).