2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid

C18H16INO4 — CID 4772618

IUPAC2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cccc(OCc2ccccc2I)c1)C(=O)O
InChIInChI=1S/C18H16INO4/c1-12(21)20-17(18(22)23)10-13-5-4-7-15(9-13)24-11-14-6-2-3-8-16(14)19/h2-10H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyUBFILZHGSGOERQ-UHFFFAOYSA-N
MW437.23 g/mol
LogP3.43
Rot. Bonds6

About 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid

2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4772618) has the molecular formula C18H16INO4 and a molecular weight of 437.23 g/mol. Its IUPAC name is 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID4772618
Molecular FormulaC18H16INO4
Molecular Weight437.23 g/mol
Exact Mass437.01
IUPAC Name2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cccc(OCc2ccccc2I)c1)C(=O)O
InChIInChI=1S/C18H16INO4/c1-12(21)20-17(18(22)23)10-13-5-4-7-15(9-13)24-11-14-6-2-3-8-16(14)19/h2-10H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyUBFILZHGSGOERQ-UHFFFAOYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]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

2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209797
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772674
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 68674933
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid (CID 4772618) is 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid is CC(=O)NC(=Cc1cccc(OCc2ccccc2I)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is UBFILZHGSGOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO4/c1-12(21)20-17(18(22)23)10-13-5-4-7-15(9-13)24-11-14-6-2-3-8-16(14)19/h2-10H,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 437.23 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[(2-iodophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4772618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).