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

C24H20INO5 — CID 4769049

IUPAC2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc(I)c1
InChIInChI=1S/C24H20INO5/c1-30-22-14-16(10-11-21(22)31-15-17-6-5-9-19(25)12-17)13-20(24(28)29)26-23(27)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyRYVZXRXTNCEZCP-UHFFFAOYSA-N
MW529.33 g/mol
LogP4.73
Rot. Bonds8

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

2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 4769049) has the molecular formula C24H20INO5 and a molecular weight of 529.33 g/mol. Its IUPAC name is 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID4769049
Molecular FormulaC24H20INO5
Molecular Weight529.33 g/mol
Exact Mass529.04
IUPAC Name2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc(I)c1
InChIInChI=1S/C24H20INO5/c1-30-22-14-16(10-11-21(22)31-15-17-6-5-9-19(25)12-17)13-20(24(28)29)26-23(27)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyRYVZXRXTNCEZCP-UHFFFAOYSA-N
XLogP4.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 54.73
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-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210666
(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
CID 15450009
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210119
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768267
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 4769049) is 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc(I)c1.
What is the InChIKey of 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is RYVZXRXTNCEZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20INO5/c1-30-22-14-16(10-11-21(22)31-15-17-6-5-9-19(25)12-17)13-20(24(28)29)26-23(27)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 529.33 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4769049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).