(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C25H19BrClN3O5 — CID 98079576

IUPAC(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C25H19BrClN3O5/c1-2-34-23-12-16(11-21(26)24(23)35-15-17-6-3-4-9-22(17)27)10-18(14-28)25(31)29-19-7-5-8-20(13-19)30(32)33/h3-13H,2,15H2,1H3,(H,29,31)/b18-10-
InChIKeyJZZHKINQVDSLSD-ZDLGFXPLSA-N
MW556.80 g/mol
LogP6.53
Rot. Bonds9

About (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 98079576) has the molecular formula C25H19BrClN3O5 and a molecular weight of 556.80 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID98079576
Molecular FormulaC25H19BrClN3O5
Molecular Weight556.80 g/mol
Exact Mass555.02
IUPAC Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C25H19BrClN3O5/c1-2-34-23-12-16(11-21(26)24(23)35-15-17-6-3-4-9-22(17)27)10-18(14-28)25(31)29-19-7-5-8-20(13-19)30(32)33/h3-13H,2,15H2,1H3,(H,29,31)/b18-10-
InChIKeyJZZHKINQVDSLSD-ZDLGFXPLSA-N
XLogP6.53
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 53267018
(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274756
(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409137
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 21234560
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126092281
(Z)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126260281
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 53267049

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 98079576) is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JZZHKINQVDSLSD-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H19BrClN3O5/c1-2-34-23-12-16(11-21(26)24(23)35-15-17-6-3-4-9-22(17)27)10-18(14-28)25(31)29-19-7-5-8-20(13-19)30(32)33/h3-13H,2,15H2,1H3,(H,29,31)/b18-10-.
What are the key properties of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 556.80 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 98079576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).