ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate

C20H18IN3O3 — CID 108826980

IUPACethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(I)cc1C
InChIInChI=1S/C20H18IN3O3/c1-3-27-20(26)16-6-4-5-7-18(16)24-19(25)14(11-22)12-23-17-9-8-15(21)10-13(17)2/h4-10,12,23H,3H2,1-2H3,(H,24,25)/b14-12-
InChIKeyFAZPNTGMPRWIGX-OWBHPGMISA-N
MW475.29 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate (PubChem CID 108826980) has the molecular formula C20H18IN3O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
PubChem CID108826980
Molecular FormulaC20H18IN3O3
Molecular Weight475.29 g/mol
Exact Mass475.04
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(I)cc1C
InChIInChI=1S/C20H18IN3O3/c1-3-27-20(26)16-6-4-5-7-18(16)24-19(25)14(11-22)12-23-17-9-8-15(21)10-13(17)2/h4-10,12,23H,3H2,1-2H3,(H,24,25)/b14-12-
InChIKeyFAZPNTGMPRWIGX-OWBHPGMISA-N
XLogP4.23
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.23
H-Bond Donors ≤ 52
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-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827163
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate (CID 108826980) is ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(I)cc1C.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate?
The InChIKey is FAZPNTGMPRWIGX-OWBHPGMISA-N. The full InChI is InChI=1S/C20H18IN3O3/c1-3-27-20(26)16-6-4-5-7-18(16)24-19(25)14(11-22)12-23-17-9-8-15(21)10-13(17)2/h4-10,12,23H,3H2,1-2H3,(H,24,25)/b14-12-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate has a molecular weight of 475.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108826980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).