N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide

C18H18N2O5 — CID 102197407

IUPACN-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-2-18(22)19-10-9-13-7-8-16(21)17(11-13)25-12-14-5-3-4-6-15(14)20(23)24/h2-8,11,21H,1,9-10,12H2,(H,19,22)
InChIKeyGDGICKXLYXNRSH-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.72
Rot. Bonds8

About N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide

N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide (PubChem CID 102197407) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide
PubChem CID102197407
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-2-18(22)19-10-9-13-7-8-16(21)17(11-13)25-12-14-5-3-4-6-15(14)20(23)24/h2-8,11,21H,1,9-10,12H2,(H,19,22)
InChIKeyGDGICKXLYXNRSH-UHFFFAOYSA-N
XLogP2.72
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
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

4-hydroxy-3-[(2-nitrophenyl)methoxy]benzaldehyde
CID 158803973
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752
3-fluoro-2-methyl-4-[(2-nitrophenyl)methoxy]phenol
CID 144785084
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate
CID 10496066
methyl 2-[3-(difluoromethyl)-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723754
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
N-(2-hydroxy-6-nitrophenyl)prop-2-enamide
CID 107679556

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide (CID 102197407) is N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide is C=CC(=O)NCCc1ccc(O)c(OCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide?
The InChIKey is GDGICKXLYXNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-18(22)19-10-9-13-7-8-16(21)17(11-13)25-12-14-5-3-4-6-15(14)20(23)24/h2-8,11,21H,1,9-10,12H2,(H,19,22).
What are the key properties of N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide?
N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide has a molecular weight of 342.35 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 102197407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).