[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C25H22ClNO5 — CID 67337859

IUPAC[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(Cl)c2)cc1OC(C)=O
InChIInChI=1S/C25H22ClNO5/c1-17(28)32-24-14-18(10-12-23(24)30-2)11-13-25(29)27-22-9-4-3-6-19(22)16-31-21-8-5-7-20(26)15-21/h3-15H,16H2,1-2H3,(H,27,29)/b13-11+
InChIKeyGMIAWMGHNQCIQX-ACCUITESSA-N
MW451.91 g/mol
LogP5.50
Rot. Bonds8

About [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 67337859) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID67337859
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(Cl)c2)cc1OC(C)=O
InChIInChI=1S/C25H22ClNO5/c1-17(28)32-24-14-18(10-12-23(24)30-2)11-13-25(29)27-22-9-4-3-6-19(22)16-31-21-8-5-7-20(26)15-21/h3-15H,16H2,1-2H3,(H,27,29)/b13-11+
InChIKeyGMIAWMGHNQCIQX-ACCUITESSA-N
XLogP5.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate 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

[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 67338168
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67337593
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67340064
[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67339020
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
[2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate
CID 77269905

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 67337859) is [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(Cl)c2)cc1OC(C)=O.
What is the InChIKey of [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is GMIAWMGHNQCIQX-ACCUITESSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-17(28)32-24-14-18(10-12-23(24)30-2)11-13-25(29)27-22-9-4-3-6-19(22)16-31-21-8-5-7-20(26)15-21/h3-15H,16H2,1-2H3,(H,27,29)/b13-11+.
What are the key properties of [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 451.91 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 67337859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).