(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C24H17BrFN3O5 — CID 6011417

IUPAC(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C24H17BrFN3O5/c1-33-22-12-15(11-18(25)23(22)34-14-16-6-2-3-7-19(16)26)10-17(13-27)24(30)28-20-8-4-5-9-21(20)29(31)32/h2-12H,14H2,1H3,(H,28,30)/b17-10+
InChIKeyLFLUGZDMZPXJDU-LICLKQGHSA-N
MW526.32 g/mol
LogP5.63
Rot. Bonds8

About (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 6011417) has the molecular formula C24H17BrFN3O5 and a molecular weight of 526.32 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID6011417
Molecular FormulaC24H17BrFN3O5
Molecular Weight526.32 g/mol
Exact Mass525.03
IUPAC Name(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C24H17BrFN3O5/c1-33-22-12-15(11-18(25)23(22)34-14-16-6-2-3-7-19(16)26)10-17(13-27)24(30)28-20-8-4-5-9-21(20)29(31)32/h2-12H,14H2,1H3,(H,28,30)/b17-10+
InChIKeyLFLUGZDMZPXJDU-LICLKQGHSA-N
XLogP5.63
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 55.63
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-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
(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
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126382809
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 6011417) is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is LFLUGZDMZPXJDU-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17BrFN3O5/c1-33-22-12-15(11-18(25)23(22)34-14-16-6-2-3-7-19(16)26)10-17(13-27)24(30)28-20-8-4-5-9-21(20)29(31)32/h2-12H,14H2,1H3,(H,28,30)/b17-10+.
What are the key properties of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 526.32 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6011417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).