(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide

C25H20Br2N2O2 — CID 126192759

IUPAC(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(OCc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C25H20Br2N2O2/c1-2-18-5-3-4-6-24(18)29-25(30)20(15-28)13-17-7-11-22(12-8-17)31-16-19-9-10-21(26)14-23(19)27/h3-14H,2,16H2,1H3,(H,29,30)/b20-13-
InChIKeyDACNFYRHAHNCEH-MOSHPQCFSA-N
MW540.26 g/mol
LogP6.90
Rot. Bonds7

About (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide (PubChem CID 126192759) has the molecular formula C25H20Br2N2O2 and a molecular weight of 540.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide
PubChem CID126192759
Molecular FormulaC25H20Br2N2O2
Molecular Weight540.26 g/mol
Exact Mass537.99
IUPAC Name(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(OCc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C25H20Br2N2O2/c1-2-18-5-3-4-6-24(18)29-25(30)20(15-28)13-17-7-11-22(12-8-17)31-16-19-9-10-21(26)14-23(19)27/h3-14H,2,16H2,1H3,(H,29,30)/b20-13-
InChIKeyDACNFYRHAHNCEH-MOSHPQCFSA-N
XLogP6.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enamide
CID 126193334
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
2-cyano-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 2790612
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
(Z)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126102160
(E)-2-(4-bromophenyl)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126189799
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide (CID 126192759) is (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(OCc2ccc(Br)cc2Br)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide?
The InChIKey is DACNFYRHAHNCEH-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H20Br2N2O2/c1-2-18-5-3-4-6-24(18)29-25(30)20(15-28)13-17-7-11-22(12-8-17)31-16-19-9-10-21(26)14-23(19)27/h3-14H,2,16H2,1H3,(H,29,30)/b20-13-.
What are the key properties of (Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide has a molecular weight of 540.26 g/mol, XLogP of 6.90, 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-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 126192759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).