methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate

C19H25NO5 — CID 25209911

IUPACmethyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C(\NCCCC/C=C\C=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25NO5/c1-23-17-10-9-15(13-18(17)24-2)16(14-19(22)25-3)20-11-7-5-4-6-8-12-21/h6,8-10,12-14,20H,4-5,7,11H2,1-3H3/b8-6-,16-14-
InChIKeyDSPXEJNHICWGQD-CIINBXFRSA-N
MW347.41 g/mol
LogP2.73
Rot. Bonds11

About methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate

methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate (PubChem CID 25209911) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate
PubChem CID25209911
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C(\NCCCC/C=C\C=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25NO5/c1-23-17-10-9-15(13-18(17)24-2)16(14-19(22)25-3)20-11-7-5-4-6-8-12-21/h6,8-10,12-14,20H,4-5,7,11H2,1-3H3/b8-6-,16-14-
InChIKeyDSPXEJNHICWGQD-CIINBXFRSA-N
XLogP2.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate (CID 25209911) is methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate is COC(=O)/C=C(\NCCCC/C=C\C=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate?
The InChIKey is DSPXEJNHICWGQD-CIINBXFRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-23-17-10-9-15(13-18(17)24-2)16(14-19(22)25-3)20-11-7-5-4-6-8-12-21/h6,8-10,12-14,20H,4-5,7,11H2,1-3H3/b8-6-,16-14-.
What are the key properties of methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate?
methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-dimethoxyphenyl)-3-[[(Z)-7-oxohept-5-enyl]amino]prop-2-enoate is sourced from PubChem (CID 25209911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).