2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid

C20H19ClINO5 — CID 4768213

IUPAC2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClINO5/c1-3-27-18-10-14(9-17(20(25)26)23-12(2)24)8-16(22)19(18)28-11-13-4-6-15(21)7-5-13/h4-10H,3,11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOWAXTEYYTMHUJV-UHFFFAOYSA-N
MW515.73 g/mol
LogP4.48
Rot. Bonds8

About 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid

2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid (PubChem CID 4768213) has the molecular formula C20H19ClINO5 and a molecular weight of 515.73 g/mol. Its IUPAC name is 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
PubChem CID4768213
Molecular FormulaC20H19ClINO5
Molecular Weight515.73 g/mol
Exact Mass515.00
IUPAC Name2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClINO5/c1-3-27-18-10-14(9-17(20(25)26)23-12(2)24)8-16(22)19(18)28-11-13-4-6-15(21)7-5-13/h4-10H,3,11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOWAXTEYYTMHUJV-UHFFFAOYSA-N
XLogP4.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.73
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid 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

(E)-2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 6209660
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209603
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid (CID 4768213) is 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid is CCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
The InChIKey is OWAXTEYYTMHUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClINO5/c1-3-27-18-10-14(9-17(20(25)26)23-12(2)24)8-16(22)19(18)28-11-13-4-6-15(21)7-5-13/h4-10H,3,11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid?
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid has a molecular weight of 515.73 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid is sourced from PubChem (CID 4768213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).