methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate

C20H16I2N2O4 — CID 5293270

IUPACmethyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
SMILESCCOc1c(I)cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)OC)cc1I
InChIInChI=1S/C20H16I2N2O4/c1-3-28-18-15(21)9-12(10-16(18)22)8-13(11-23)19(25)24-17-7-5-4-6-14(17)20(26)27-2/h4-10H,3H2,1-2H3,(H,24,25)/b13-8+
InChIKeyORLNKZSAKHHVLV-MDWZMJQESA-N
MW602.17 g/mol
LogP4.63
Rot. Bonds6

About methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate

methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 5293270) has the molecular formula C20H16I2N2O4 and a molecular weight of 602.17 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
PubChem CID5293270
Molecular FormulaC20H16I2N2O4
Molecular Weight602.17 g/mol
Exact Mass601.92
IUPAC Namemethyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
SMILESCCOc1c(I)cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)OC)cc1I
InChIInChI=1S/C20H16I2N2O4/c1-3-28-18-15(21)9-12(10-16(18)22)8-13(11-23)19(25)24-17-7-5-4-6-14(17)20(26)27-2/h4-10H,3H2,1-2H3,(H,24,25)/b13-8+
InChIKeyORLNKZSAKHHVLV-MDWZMJQESA-N
XLogP4.63
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.17
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2350332
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2350340
2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 4051910
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 4607404
methyl 2-[[(E)-2-cyano-3-[3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2377602

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate (CID 5293270) is methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate is CCOc1c(I)cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)OC)cc1I.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is ORLNKZSAKHHVLV-MDWZMJQESA-N. The full InChI is InChI=1S/C20H16I2N2O4/c1-3-28-18-15(21)9-12(10-16(18)22)8-13(11-23)19(25)24-17-7-5-4-6-14(17)20(26)27-2/h4-10H,3H2,1-2H3,(H,24,25)/b13-8+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 602.17 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 5293270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).