(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide

C25H19Cl2IN2O2 — CID 126256433

IUPAC(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccc(I)cc2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H19Cl2IN2O2/c1-16(19-5-3-2-4-6-19)30-25(31)20(14-29)11-18-12-22(26)24(23(27)13-18)32-15-17-7-9-21(28)10-8-17/h2-13,16H,15H2,1H3,(H,30,31)/b20-11-/t16-/m0/s1
InChIKeyWQVRUHBDHBTLPI-VBNMEBLOSA-N
MW577.25 g/mol
LogP6.96
Rot. Bonds7

About (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126256433) has the molecular formula C25H19Cl2IN2O2 and a molecular weight of 577.25 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126256433
Molecular FormulaC25H19Cl2IN2O2
Molecular Weight577.25 g/mol
Exact Mass575.99
IUPAC Name(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccc(I)cc2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H19Cl2IN2O2/c1-16(19-5-3-2-4-6-19)30-25(31)20(14-29)11-18-12-22(26)24(23(27)13-18)32-15-17-7-9-21(28)10-8-17/h2-13,16H,15H2,1H3,(H,30,31)/b20-11-/t16-/m0/s1
InChIKeyWQVRUHBDHBTLPI-VBNMEBLOSA-N
XLogP6.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.25
LogP ≤ 56.96
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-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126233782
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988
(Z)-2-cyano-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
CID 126247957
(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126245367
(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126235041
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126247309
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126256433) is (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccc(I)cc2)c(Cl)c1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is WQVRUHBDHBTLPI-VBNMEBLOSA-N. The full InChI is InChI=1S/C25H19Cl2IN2O2/c1-16(19-5-3-2-4-6-19)30-25(31)20(14-29)11-18-12-22(26)24(23(27)13-18)32-15-17-7-9-21(28)10-8-17/h2-13,16H,15H2,1H3,(H,30,31)/b20-11-/t16-/m0/s1.
What are the key properties of (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 577.25 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126256433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).