ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate

C21H22BrNO5 — CID 91944148

IUPACethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)C=Cc2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C21H22BrNO5/c1-3-28-20(25)11-7-14-4-8-16(9-5-14)23-19(24)10-6-15-12-17(22)21(26)18(13-15)27-2/h4-6,8-10,12-13,26H,3,7,11H2,1-2H3,(H,23,24)
InChIKeyXCZAUDRIZZTZJG-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.31
Rot. Bonds8

About ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate

ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate (PubChem CID 91944148) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate
PubChem CID91944148
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Nameethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)C=Cc2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C21H22BrNO5/c1-3-28-20(25)11-7-14-4-8-16(9-5-14)23-19(24)10-6-15-12-17(22)21(26)18(13-15)27-2/h4-6,8-10,12-13,26H,3,7,11H2,1-2H3,(H,23,24)
InChIKeyXCZAUDRIZZTZJG-UHFFFAOYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate 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

ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
(E)-N-[4-(2-amino-2-oxoethyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 55620260
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 1183447
ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
CID 72966722
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
[2-(diethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656025

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate (CID 91944148) is ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)C=Cc2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate?
The InChIKey is XCZAUDRIZZTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-3-28-20(25)11-7-14-4-8-16(9-5-14)23-19(24)10-6-15-12-17(22)21(26)18(13-15)27-2/h4-6,8-10,12-13,26H,3,7,11H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate?
ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate has a molecular weight of 448.31 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate is sourced from PubChem (CID 91944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).