(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid

C23H16Br2INO4 — CID 6210119

IUPAC(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Br)c(OCc2cccc(I)c2)c(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16Br2INO4/c24-18-10-15(11-19(25)21(18)31-13-14-5-4-8-17(26)9-14)12-20(23(29)30)27-22(28)16-6-2-1-3-7-16/h1-12H,13H2,(H,27,28)(H,29,30)/b20-12+
InChIKeyZQWXMRRTUYRORA-UDWIEESQSA-N
MW657.10 g/mol
LogP6.25
Rot. Bonds7

About (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6210119) has the molecular formula C23H16Br2INO4 and a molecular weight of 657.10 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6210119
Molecular FormulaC23H16Br2INO4
Molecular Weight657.10 g/mol
Exact Mass654.85
IUPAC Name(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Br)c(OCc2cccc(I)c2)c(Br)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16Br2INO4/c24-18-10-15(11-19(25)21(18)31-13-14-5-4-8-17(26)9-14)12-20(23(29)30)27-22(28)16-6-2-1-3-7-16/h1-12H,13H2,(H,27,28)(H,29,30)/b20-12+
InChIKeyZQWXMRRTUYRORA-UDWIEESQSA-N
XLogP6.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.10
LogP ≤ 56.25
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-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210666
2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enoic acid
CID 4768953
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4769013

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6210119) is (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1cc(Br)c(OCc2cccc(I)c2)c(Br)c1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZQWXMRRTUYRORA-UDWIEESQSA-N. The full InChI is InChI=1S/C23H16Br2INO4/c24-18-10-15(11-19(25)21(18)31-13-14-5-4-8-17(26)9-14)12-20(23(29)30)27-22(28)16-6-2-1-3-7-16/h1-12H,13H2,(H,27,28)(H,29,30)/b20-12+.
What are the key properties of (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 657.10 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6210119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).