3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C24H17ClI2N2O2 — CID 3275049

IUPAC3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1
InChIInChI=1S/C24H17ClI2N2O2/c1-15-2-8-20(9-3-15)29-24(30)18(13-28)10-17-11-21(26)23(22(27)12-17)31-14-16-4-6-19(25)7-5-16/h2-12H,14H2,1H3,(H,29,30)
InChIKeyFDXDQKRJKUYPBC-UHFFFAOYSA-N
MW654.67 g/mol
LogP6.98
Rot. Bonds6

About 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 3275049) has the molecular formula C24H17ClI2N2O2 and a molecular weight of 654.67 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID3275049
Molecular FormulaC24H17ClI2N2O2
Molecular Weight654.67 g/mol
Exact Mass653.91
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1
InChIInChI=1S/C24H17ClI2N2O2/c1-15-2-8-20(9-3-15)29-24(30)18(13-28)10-17-11-21(26)23(22(27)12-17)31-14-16-4-6-19(25)7-5-16/h2-12H,14H2,1H3,(H,29,30)
InChIKeyFDXDQKRJKUYPBC-UHFFFAOYSA-N
XLogP6.98
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 56.98
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 99693619
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225672
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
CID 99690378
4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126006558
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate
CID 7129877
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 4051910

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 3275049) is 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is FDXDQKRJKUYPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClI2N2O2/c1-15-2-8-20(9-3-15)29-24(30)18(13-28)10-17-11-21(26)23(22(27)12-17)31-14-16-4-6-19(25)7-5-16/h2-12H,14H2,1H3,(H,29,30).
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 654.67 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3275049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).