(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

C21H18N2O5 — CID 9155223

IUPAC(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C/C(=O)NCc3cc([N+](=O)[O-])ccc3O)ccc2c1
InChIInChI=1S/C21H18N2O5/c1-28-19-7-5-15-10-14(2-4-16(15)12-19)3-9-21(25)22-13-17-11-18(23(26)27)6-8-20(17)24/h2-12,24H,13H2,1H3,(H,22,25)/b9-3+
InChIKeyQAMCWIPXFOSTLU-YCRREMRBSA-N
MW378.38 g/mol
LogP3.79
Rot. Bonds6

About (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (PubChem CID 9155223) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
PubChem CID9155223
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C/C(=O)NCc3cc([N+](=O)[O-])ccc3O)ccc2c1
InChIInChI=1S/C21H18N2O5/c1-28-19-7-5-15-10-14(2-4-16(15)12-19)3-9-21(25)22-13-17-11-18(23(26)27)6-8-20(17)24/h2-12,24H,13H2,1H3,(H,22,25)/b9-3+
InChIKeyQAMCWIPXFOSTLU-YCRREMRBSA-N
XLogP3.79
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 7583236
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9116933
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 41287870
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (CID 9155223) is (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is COc1ccc2cc(/C=C/C(=O)NCc3cc([N+](=O)[O-])ccc3O)ccc2c1.
What is the InChIKey of (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The InChIKey is QAMCWIPXFOSTLU-YCRREMRBSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-28-19-7-5-15-10-14(2-4-16(15)12-19)3-9-21(25)22-13-17-11-18(23(26)27)6-8-20(17)24/h2-12,24H,13H2,1H3,(H,22,25)/b9-3+.
What are the key properties of (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide has a molecular weight of 378.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 9155223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).