(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C23H16BrN3O4 — CID 92989217

IUPAC(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(Br)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrN3O4/c24-19-13-17(10-11-22(19)31-15-16-6-2-1-3-7-16)12-18(14-25)23(28)26-20-8-4-5-9-21(20)27(29)30/h1-13H,15H2,(H,26,28)/b18-12-
InChIKeyNZDQBQRHJOHEOW-PDGQHHTCSA-N
MW478.30 g/mol
LogP5.48
Rot. Bonds7

About (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 92989217) has the molecular formula C23H16BrN3O4 and a molecular weight of 478.30 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID92989217
Molecular FormulaC23H16BrN3O4
Molecular Weight478.30 g/mol
Exact Mass477.03
IUPAC Name(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(Br)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrN3O4/c24-19-13-17(10-11-22(19)31-15-16-6-2-1-3-7-16)12-18(14-25)23(28)26-20-8-4-5-9-21(20)27(29)30/h1-13H,15H2,(H,26,28)/b18-12-
InChIKeyNZDQBQRHJOHEOW-PDGQHHTCSA-N
XLogP5.48
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3352406
ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 94689484

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 92989217) is (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccccc2)c(Br)c1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is NZDQBQRHJOHEOW-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H16BrN3O4/c24-19-13-17(10-11-22(19)31-15-16-6-2-1-3-7-16)12-18(14-25)23(28)26-20-8-4-5-9-21(20)27(29)30/h1-13H,15H2,(H,26,28)/b18-12-.
What are the key properties of (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 478.30 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 92989217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).