(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

C24H19I2NO5 — CID 6210109

IUPAC(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C24H19I2NO5/c1-31-21-13-16(11-19(26)22(21)32-14-15-7-9-18(25)10-8-15)12-20(24(29)30)27-23(28)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30)/b20-12+
InChIKeyLKJQQIUJZIQFCG-UDWIEESQSA-N
MW655.23 g/mol
LogP5.34
Rot. Bonds8

About (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid

(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 6210109) has the molecular formula C24H19I2NO5 and a molecular weight of 655.23 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID6210109
Molecular FormulaC24H19I2NO5
Molecular Weight655.23 g/mol
Exact Mass654.94
IUPAC Name(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C24H19I2NO5/c1-31-21-13-16(11-19(26)22(21)32-14-15-7-9-18(25)10-8-15)12-20(24(29)30)27-23(28)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30)/b20-12+
InChIKeyLKJQQIUJZIQFCG-UDWIEESQSA-N
XLogP5.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.23
LogP ≤ 55.34
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'}

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Related Compounds

2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
(E)-2-acetamido-3-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209725
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
2-benzamido-3-[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768768
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4769013
(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
CID 15450009

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid (CID 6210109) is (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(I)c1OCc1ccc(I)cc1.
What is the InChIKey of (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is LKJQQIUJZIQFCG-UDWIEESQSA-N. The full InChI is InChI=1S/C24H19I2NO5/c1-31-21-13-16(11-19(26)22(21)32-14-15-7-9-18(25)10-8-15)12-20(24(29)30)27-23(28)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,27,28)(H,29,30)/b20-12+.
What are the key properties of (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 655.23 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6210109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).