4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid

C20H20N2O5 — CID 175443763

IUPAC4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid
SMILESCc1ccc(C(=O)O)c(C=Cc2ccc([N+](=O)[O-])cc2)c1N1CCOCC1
InChIInChI=1S/C20H20N2O5/c1-14-2-8-18(20(23)24)17(19(14)21-10-12-27-13-11-21)9-5-15-3-6-16(7-4-15)22(25)26/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyWXCYTHXKMMPNQK-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.61
Rot. Bonds5

About 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid

4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid (PubChem CID 175443763) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid
PubChem CID175443763
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid
SMILESCc1ccc(C(=O)O)c(C=Cc2ccc([N+](=O)[O-])cc2)c1N1CCOCC1
InChIInChI=1S/C20H20N2O5/c1-14-2-8-18(20(23)24)17(19(14)21-10-12-27-13-11-21)9-5-15-3-6-16(7-4-15)22(25)26/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyWXCYTHXKMMPNQK-UHFFFAOYSA-N
XLogP3.61
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid?
The IUPAC name of 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid (CID 175443763) is 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid is Cc1ccc(C(=O)O)c(C=Cc2ccc([N+](=O)[O-])cc2)c1N1CCOCC1.
What is the InChIKey of 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid?
The InChIKey is WXCYTHXKMMPNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14-2-8-18(20(23)24)17(19(14)21-10-12-27-13-11-21)9-5-15-3-6-16(7-4-15)22(25)26/h2-9H,10-13H2,1H3,(H,23,24).
What are the key properties of 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid?
4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-morpholin-4-yl-2-[2-(4-nitrophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 175443763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).