5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid

C17H24N2O7 — CID 87613823

IUPAC5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid
SMILESCCc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OCCCN1CCOCC1
InChIInChI=1S/C17H24N2O7/c1-3-12-11-13(17(20)21)14(19(22)23)16(24-2)15(12)26-8-4-5-18-6-9-25-10-7-18/h11H,3-10H2,1-2H3,(H,20,21)
InChIKeyBWNWVNFWEPJFMA-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.97
Rot. Bonds9

About 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid

5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid (PubChem CID 87613823) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid
PubChem CID87613823
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid
SMILESCCc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OCCCN1CCOCC1
InChIInChI=1S/C17H24N2O7/c1-3-12-11-13(17(20)21)14(19(22)23)16(24-2)15(12)26-8-4-5-18-6-9-25-10-7-18/h11H,3-10H2,1-2H3,(H,20,21)
InChIKeyBWNWVNFWEPJFMA-UHFFFAOYSA-N
XLogP1.97
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol
CID 170869412
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
methyl 3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 58976806
5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane
CID 171074585
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid
CID 87605136
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 43516741

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid?
The IUPAC name of 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid (CID 87613823) is 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid?
The canonical SMILES for 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid is CCc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OCCCN1CCOCC1.
What is the InChIKey of 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid?
The InChIKey is BWNWVNFWEPJFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-3-12-11-13(17(20)21)14(19(22)23)16(24-2)15(12)26-8-4-5-18-6-9-25-10-7-18/h11H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid?
5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid has a molecular weight of 368.39 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 87613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).