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

C23H18INO4 — CID 6210666

IUPAC(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCc2cccc(I)c2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18INO4/c24-19-8-4-5-17(13-19)15-29-20-11-9-16(10-12-20)14-21(23(27)28)25-22(26)18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)/b21-14+
InChIKeyDQMMEXGTADSDCM-KGENOOAVSA-N
MW499.30 g/mol
LogP4.73
Rot. Bonds7

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

(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6210666) has the molecular formula C23H18INO4 and a molecular weight of 499.30 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6210666
Molecular FormulaC23H18INO4
Molecular Weight499.30 g/mol
Exact Mass499.03
IUPAC Name(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCc2cccc(I)c2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18INO4/c24-19-8-4-5-17(13-19)15-29-20-11-9-16(10-12-20)14-21(23(27)28)25-22(26)18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)/b21-14+
InChIKeyDQMMEXGTADSDCM-KGENOOAVSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 54.73
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-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210119
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 22148429
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772674
2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
3-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 3409101
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
N-[(Z)-3-[(2Z)-2-[(3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 6322113

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6210666) is (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(OCc2cccc(I)c2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DQMMEXGTADSDCM-KGENOOAVSA-N. The full InChI is InChI=1S/C23H18INO4/c24-19-8-4-5-17(13-19)15-29-20-11-9-16(10-12-20)14-21(23(27)28)25-22(26)18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)/b21-14+.
What are the key properties of (E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 499.30 g/mol, XLogP of 4.73, 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-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6210666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).