3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide

C24H17BrClN3O5 — CID 3134612

IUPAC3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H17BrClN3O5/c1-33-22-11-16(10-19(25)23(22)34-14-15-5-3-2-4-6-15)9-17(13-27)24(30)28-20-8-7-18(26)12-21(20)29(31)32/h2-12H,14H2,1H3,(H,28,30)
InChIKeyHAUXSLGBIGIDFM-UHFFFAOYSA-N
MW542.77 g/mol
LogP6.14
Rot. Bonds8

About 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 3134612) has the molecular formula C24H17BrClN3O5 and a molecular weight of 542.77 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID3134612
Molecular FormulaC24H17BrClN3O5
Molecular Weight542.77 g/mol
Exact Mass541.00
IUPAC Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H17BrClN3O5/c1-33-22-11-16(10-19(25)23(22)34-14-15-5-3-2-4-6-15)9-17(13-27)24(30)28-20-8-7-18(26)12-21(20)29(31)32/h2-12H,14H2,1H3,(H,28,30)
InChIKeyHAUXSLGBIGIDFM-UHFFFAOYSA-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

(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 5061300
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126257527
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 3696175
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237097

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide (CID 3134612) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is HAUXSLGBIGIDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O5/c1-33-22-11-16(10-19(25)23(22)34-14-15-5-3-2-4-6-15)9-17(13-27)24(30)28-20-8-7-18(26)12-21(20)29(31)32/h2-12H,14H2,1H3,(H,28,30).
What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-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 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3134612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).