(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

C24H17BrClN3O5 — CID 75409125

IUPAC(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H17BrClN3O5/c1-33-22-9-4-16(11-23(22)34-14-15-2-5-18(25)6-3-15)10-17(13-27)24(30)28-21-8-7-19(29(31)32)12-20(21)26/h2-12H,14H2,1H3,(H,28,30)/b17-10-
InChIKeyHMUWJVCSAHURBB-YVLHZVERSA-N
MW542.77 g/mol
LogP6.14
Rot. Bonds8

About (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 75409125) has the molecular formula C24H17BrClN3O5 and a molecular weight of 542.77 g/mol. Its IUPAC name is (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID75409125
Molecular FormulaC24H17BrClN3O5
Molecular Weight542.77 g/mol
Exact Mass541.00
IUPAC Name(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H17BrClN3O5/c1-33-22-9-4-16(11-23(22)34-14-15-2-5-18(25)6-3-15)10-17(13-27)24(30)28-21-8-7-19(29(31)32)12-20(21)26/h2-12H,14H2,1H3,(H,28,30)/b17-10-
InChIKeyHMUWJVCSAHURBB-YVLHZVERSA-N
XLogP6.14
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.14
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-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4301425
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148
(Z)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 92958206
(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
CID 99690378
3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3619415
(Z)-3-[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534655

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 75409125) is (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is COc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is HMUWJVCSAHURBB-YVLHZVERSA-N. The full InChI is InChI=1S/C24H17BrClN3O5/c1-33-22-9-4-16(11-23(22)34-14-15-2-5-18(25)6-3-15)10-17(13-27)24(30)28-21-8-7-19(29(31)32)12-20(21)26/h2-12H,14H2,1H3,(H,28,30)/b17-10-.
What are the key properties of (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 542.77 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 75409125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).