2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid

C18H15I2NO4 — CID 4772541

IUPAC2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O
InChIInChI=1S/C18H15I2NO4/c1-11(22)21-16(18(23)24)9-13-7-14(19)17(15(20)8-13)25-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyXDIKRGKHYKFDKY-UHFFFAOYSA-N
MW563.13 g/mol
LogP4.04
Rot. Bonds6

About 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid

2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 4772541) has the molecular formula C18H15I2NO4 and a molecular weight of 563.13 g/mol. Its IUPAC name is 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID4772541
Molecular FormulaC18H15I2NO4
Molecular Weight563.13 g/mol
Exact Mass562.91
IUPAC Name2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O
InChIInChI=1S/C18H15I2NO4/c1-11(22)21-16(18(23)24)9-13-7-14(19)17(15(20)8-13)25-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyXDIKRGKHYKFDKY-UHFFFAOYSA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.13
LogP ≤ 54.04
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'}

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Related Compounds

2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 68674933
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768213
(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-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4772628
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 4772541) is 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid is CC(=O)NC(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is XDIKRGKHYKFDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15I2NO4/c1-11(22)21-16(18(23)24)9-13-7-14(19)17(15(20)8-13)25-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid?
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 563.13 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 4772541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).