(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile

C19H15ClINO2 — CID 2201523

IUPAC(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1c(I)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H15ClINO2/c1-3-8-24-19-17(21)10-13(11-18(19)23-2)9-15(12-22)14-4-6-16(20)7-5-14/h3-7,9-11H,1,8H2,2H3/b15-9-
InChIKeyRZYJLOAJTCCYPU-DHDCSXOGSA-N
MW451.69 g/mol
LogP5.58
Rot. Bonds6

About (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile (PubChem CID 2201523) has the molecular formula C19H15ClINO2 and a molecular weight of 451.69 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
PubChem CID2201523
Molecular FormulaC19H15ClINO2
Molecular Weight451.69 g/mol
Exact Mass450.98
IUPAC Name(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1c(I)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H15ClINO2/c1-3-8-24-19-17(21)10-13(11-18(19)23-2)9-15(12-22)14-4-6-16(20)7-5-14/h3-7,9-11H,1,8H2,2H3/b15-9-
InChIKeyRZYJLOAJTCCYPU-DHDCSXOGSA-N
XLogP5.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 98098562
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124580024
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202763
(Z)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202762
(E)-2-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201191
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile (CID 2201523) is (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile is C=CCOc1c(I)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile?
The InChIKey is RZYJLOAJTCCYPU-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15ClINO2/c1-3-8-24-19-17(21)10-13(11-18(19)23-2)9-15(12-22)14-4-6-16(20)7-5-14/h3-7,9-11H,1,8H2,2H3/b15-9-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile has a molecular weight of 451.69 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2201523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).