(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C19H19BrN2O5 — CID 19180902

IUPAC(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)ccc1OC(C)C
InChIInChI=1S/C19H19BrN2O5/c1-12(2)27-17-8-4-13(10-18(17)26-3)5-9-19(23)21-16-7-6-14(22(24)25)11-15(16)20/h4-12H,1-3H3,(H,21,23)/b9-5+
InChIKeyLKZYWWWOCREZIR-WEVVVXLNSA-N
MW435.27 g/mol
LogP4.80
Rot. Bonds7

About (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 19180902) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID19180902
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)ccc1OC(C)C
InChIInChI=1S/C19H19BrN2O5/c1-12(2)27-17-8-4-13(10-18(17)26-3)5-9-19(23)21-16-7-6-14(22(24)25)11-15(16)20/h4-12H,1-3H3,(H,21,23)/b9-5+
InChIKeyLKZYWWWOCREZIR-WEVVVXLNSA-N
XLogP4.80
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26699608
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 76860578
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1291349
(E)-3-(2-bromophenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 46809317
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 19180902) is (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)ccc1OC(C)C.
What is the InChIKey of (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is LKZYWWWOCREZIR-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-12(2)27-17-8-4-13(10-18(17)26-3)5-9-19(23)21-16-7-6-14(22(24)25)11-15(16)20/h4-12H,1-3H3,(H,21,23)/b9-5+.
What are the key properties of (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 435.27 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 19180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).