(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide

C20H17BrIN3O4 — CID 126257121

IUPAC(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C20H17BrIN3O4/c1-2-28-17-9-13(7-14(10-23)19(26)25-20(24)27)8-16(21)18(17)29-11-12-3-5-15(22)6-4-12/h3-9H,2,11H2,1H3,(H3,24,25,26,27)/b14-7-
InChIKeyOYLLMWOTTHBFFF-AUWJEWJLSA-N
MW570.18 g/mol
LogP4.13
Rot. Bonds7

About (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide

(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126257121) has the molecular formula C20H17BrIN3O4 and a molecular weight of 570.18 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126257121
Molecular FormulaC20H17BrIN3O4
Molecular Weight570.18 g/mol
Exact Mass568.94
IUPAC Name(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C20H17BrIN3O4/c1-2-28-17-9-13(7-14(10-23)19(26)25-20(24)27)8-16(21)18(17)29-11-12-3-5-15(22)6-4-12/h3-9H,2,11H2,1H3,(H3,24,25,26,27)/b14-7-
InChIKeyOYLLMWOTTHBFFF-AUWJEWJLSA-N
XLogP4.13
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.18
LogP ≤ 54.13
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126247985
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239336
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 126227617
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
(Z)-N-carbamoyl-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 126261926
(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 126246199
(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 35770856
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126257121) is (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1OCc1ccc(I)cc1.
What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is OYLLMWOTTHBFFF-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H17BrIN3O4/c1-2-28-17-9-13(7-14(10-23)19(26)25-20(24)27)8-16(21)18(17)29-11-12-3-5-15(22)6-4-12/h3-9H,2,11H2,1H3,(H3,24,25,26,27)/b14-7-.
What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 570.18 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126257121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).