3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

C25H18BrCl2N3O5 — CID 3687756

IUPAC3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C25H18BrCl2N3O5/c1-2-35-23-11-15(10-19(26)24(23)36-14-16-5-3-4-6-20(16)27)9-17(13-29)25(32)30-22-8-7-18(31(33)34)12-21(22)28/h3-12H,2,14H2,1H3,(H,30,32)
InChIKeyAOFHUIVIQDNCFQ-UHFFFAOYSA-N
MW591.25 g/mol
LogP7.19
Rot. Bonds9

About 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 3687756) has the molecular formula C25H18BrCl2N3O5 and a molecular weight of 591.25 g/mol. Its IUPAC name is 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID3687756
Molecular FormulaC25H18BrCl2N3O5
Molecular Weight591.25 g/mol
Exact Mass588.98
IUPAC Name3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C25H18BrCl2N3O5/c1-2-35-23-11-15(10-19(26)24(23)36-14-16-5-3-4-6-20(16)27)9-17(13-29)25(32)30-22-8-7-18(31(33)34)12-21(22)28/h3-12H,2,14H2,1H3,(H,30,32)
InChIKeyAOFHUIVIQDNCFQ-UHFFFAOYSA-N
XLogP7.19
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.25
LogP ≤ 57.19
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

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 98079576
(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
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 53267049
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98098379
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 124602627
3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 3400494

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 3687756) is 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is AOFHUIVIQDNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2N3O5/c1-2-35-23-11-15(10-19(26)24(23)36-14-16-5-3-4-6-20(16)27)9-17(13-29)25(32)30-22-8-7-18(31(33)34)12-21(22)28/h3-12H,2,14H2,1H3,(H,30,32).
What are the key properties of 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 591.25 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3687756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).