(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid

C17H14INO4 — CID 26772050

IUPAC(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2I)C(=O)O)cc1
InChIInChI=1S/C17H14INO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)/b15-10+
InChIKeyRYZVOHOLYGNONV-XNTDXEJSSA-N
MW423.21 g/mol
LogP3.16
Rot. Bonds5

About (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid

(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 26772050) has the molecular formula C17H14INO4 and a molecular weight of 423.21 g/mol. Its IUPAC name is (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID26772050
Molecular FormulaC17H14INO4
Molecular Weight423.21 g/mol
Exact Mass423.00
IUPAC Name(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2I)C(=O)O)cc1
InChIInChI=1S/C17H14INO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)/b15-10+
InChIKeyRYZVOHOLYGNONV-XNTDXEJSSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 53.16
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-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid
CID 22148545
N-(3-amino-3-oxo-1-phenylprop-1-en-2-yl)-2-iodobenzamide
CID 2925592
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 889716
2-iodo-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5379610
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-iodobenzoyl)amino]prop-2-enoic acid
CID 2187684
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 22148336
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid (CID 26772050) is (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(/NC(=O)c2ccccc2I)C(=O)O)cc1.
What is the InChIKey of (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is RYZVOHOLYGNONV-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H14INO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)/b15-10+.
What are the key properties of (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 423.21 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 26772050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).