3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide

C20H18BrIN2O2 — CID 3526206

IUPAC3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)C(C#N)=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C20H18BrIN2O2/c1-13(2)24-20(25)16(11-23)9-15-5-8-19(18(22)10-15)26-12-14-3-6-17(21)7-4-14/h3-10,13H,12H2,1-2H3,(H,24,25)
InChIKeyUUKLPOIKWDLYDA-UHFFFAOYSA-N
MW525.18 g/mol
LogP5.06
Rot. Bonds6

About 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide

3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 3526206) has the molecular formula C20H18BrIN2O2 and a molecular weight of 525.18 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID3526206
Molecular FormulaC20H18BrIN2O2
Molecular Weight525.18 g/mol
Exact Mass523.96
IUPAC Name3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)C(C#N)=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C20H18BrIN2O2/c1-13(2)24-20(25)16(11-23)9-15-5-8-19(18(22)10-15)26-12-14-3-6-17(21)7-4-14/h3-10,13H,12H2,1-2H3,(H,24,25)
InChIKeyUUKLPOIKWDLYDA-UHFFFAOYSA-N
XLogP5.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.18
LogP ≤ 55.06
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

2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126247567
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126247568
2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 3816845
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
(Z)-2-cyano-3-[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126252692
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 124658539
(Z)-2-cyano-3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 2713943
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126243427

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 3526206) is 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)C(C#N)=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is UUKLPOIKWDLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrIN2O2/c1-13(2)24-20(25)16(11-23)9-15-5-8-19(18(22)10-15)26-12-14-3-6-17(21)7-4-14/h3-10,13H,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide?
3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 525.18 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 3526206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).