methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate

C22H25NO5 — CID 18277917

IUPACmethyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C22H25NO5/c1-15(2)14-28-19-11-5-16(13-20(19)26-3)6-12-21(24)23-18-9-7-17(8-10-18)22(25)27-4/h5-13,15H,14H2,1-4H3,(H,23,24)/b12-6+
InChIKeyPWCRONRMICSKHM-WUXMJOGZSA-N
MW383.44 g/mol
LogP4.17
Rot. Bonds8

About methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 18277917) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID18277917
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C22H25NO5/c1-15(2)14-28-19-11-5-16(13-20(19)26-3)6-12-21(24)23-18-9-7-17(8-10-18)22(25)27-4/h5-13,15H,14H2,1-4H3,(H,23,24)/b12-6+
InChIKeyPWCRONRMICSKHM-WUXMJOGZSA-N
XLogP4.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.17
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-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-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

Related Compounds

3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
(E)-N-(2,4-dimethoxyphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 18272734
N,N-diethyl-3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 26712530
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
N-[3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55573525
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24673568
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 154762797
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate (CID 18277917) is methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC(C)C)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is PWCRONRMICSKHM-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(2)14-28-19-11-5-16(13-20(19)26-3)6-12-21(24)23-18-9-7-17(8-10-18)22(25)27-4/h5-13,15H,14H2,1-4H3,(H,23,24)/b12-6+.
What are the key properties of methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 383.44 g/mol, XLogP of 4.17, 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-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 18277917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).