ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate

C21H17IN2O4 — CID 1105513

IUPACethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C21H17IN2O4/c1-3-27-21(25)17(12-24)8-14-9-18(22)20(19(10-14)26-2)28-13-16-7-5-4-6-15(16)11-23/h4-10H,3,13H2,1-2H3/b17-8+
InChIKeyCPXBNEWYRBBJSN-CAOOACKPSA-N
MW488.28 g/mol
LogP4.22
Rot. Bonds7

About ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate (PubChem CID 1105513) has the molecular formula C21H17IN2O4 and a molecular weight of 488.28 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
PubChem CID1105513
Molecular FormulaC21H17IN2O4
Molecular Weight488.28 g/mol
Exact Mass488.02
IUPAC Nameethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C21H17IN2O4/c1-3-27-21(25)17(12-24)8-14-9-18(22)20(19(10-14)26-2)28-13-16-7-5-4-6-15(16)11-23/h4-10H,3,13H2,1-2H3/b17-8+
InChIKeyCPXBNEWYRBBJSN-CAOOACKPSA-N
XLogP4.22
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234492
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 50883487
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381631
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126373656
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate (CID 1105513) is ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc(I)c(OCc2ccccc2C#N)c(OC)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
The InChIKey is CPXBNEWYRBBJSN-CAOOACKPSA-N. The full InChI is InChI=1S/C21H17IN2O4/c1-3-27-21(25)17(12-24)8-14-9-18(22)20(19(10-14)26-2)28-13-16-7-5-4-6-15(16)11-23/h4-10H,3,13H2,1-2H3/b17-8+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate has a molecular weight of 488.28 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 1105513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).