methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate

C25H25NO6 — CID 22724735

IUPACmethyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C25H25NO6/c1-15(17-11-10-16-8-6-7-9-18(16)13-17)12-21(27)26-22-19(25(28)32-5)14-20(29-2)23(30-3)24(22)31-4/h6-14H,1-5H3,(H,26,27)/b15-12-
InChIKeyYKQOKFOTEWNZDC-QINSGFPZSA-N
MW435.48 g/mol
LogP4.69
Rot. Bonds7

About methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate

methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate (PubChem CID 22724735) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
PubChem CID22724735
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namemethyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C25H25NO6/c1-15(17-11-10-16-8-6-7-9-18(16)13-17)12-21(27)26-22-19(25(28)32-5)14-20(29-2)23(30-3)24(22)31-4/h6-14H,1-5H3,(H,26,27)/b15-12-
InChIKeyYKQOKFOTEWNZDC-QINSGFPZSA-N
XLogP4.69
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate (CID 22724735) is methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)/C=C(/C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The InChIKey is YKQOKFOTEWNZDC-QINSGFPZSA-N. The full InChI is InChI=1S/C25H25NO6/c1-15(17-11-10-16-8-6-7-9-18(16)13-17)12-21(27)26-22-19(25(28)32-5)14-20(29-2)23(30-3)24(22)31-4/h6-14H,1-5H3,(H,26,27)/b15-12-.
What are the key properties of methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxy-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate is sourced from PubChem (CID 22724735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).