ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate

C16H16INO4 — CID 632976

IUPACethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1c(I)cc(C=C(C#N)C(=O)OCC)cc1OC
InChIInChI=1S/C16H16INO4/c1-4-6-22-15-13(17)8-11(9-14(15)20-3)7-12(10-18)16(19)21-5-2/h4,7-9H,1,5-6H2,2-3H3
InChIKeyXKMKGFIYAKRDQG-UHFFFAOYSA-N
MW413.21 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate

ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 632976) has the molecular formula C16H16INO4 and a molecular weight of 413.21 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID632976
Molecular FormulaC16H16INO4
Molecular Weight413.21 g/mol
Exact Mass413.01
IUPAC Nameethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1c(I)cc(C=C(C#N)C(=O)OCC)cc1OC
InChIInChI=1S/C16H16INO4/c1-4-6-22-15-13(17)8-11(9-14(15)20-3)7-12(10-18)16(19)21-5-2/h4,7-9H,1,5-6H2,2-3H3
InChIKeyXKMKGFIYAKRDQG-UHFFFAOYSA-N
XLogP3.33
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 50883487
(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
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248750
(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124530978
(Z)-N-carbamoyl-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126244146
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201523
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate (CID 632976) is ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1c(I)cc(C=C(C#N)C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is XKMKGFIYAKRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO4/c1-4-6-22-15-13(17)8-11(9-14(15)20-3)7-12(10-18)16(19)21-5-2/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate?
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 413.21 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 632976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).