4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine

C23H30N2O7 — CID 170869403

IUPAC4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine
SMILESCOc1cc(CCCN2CCOCC2)c(Oc2cc(C)c([N+](=O)[O-])cc2OC)cc1OC
InChIInChI=1S/C23H30N2O7/c1-16-12-23(21(29-3)14-18(16)25(26)27)32-19-15-22(30-4)20(28-2)13-17(19)6-5-7-24-8-10-31-11-9-24/h12-15H,5-11H2,1-4H3
InChIKeyFNEMVVSLPHVUDZ-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.99
Rot. Bonds10

About 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine

4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine (PubChem CID 170869403) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine
PubChem CID170869403
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine
SMILESCOc1cc(CCCN2CCOCC2)c(Oc2cc(C)c([N+](=O)[O-])cc2OC)cc1OC
InChIInChI=1S/C23H30N2O7/c1-16-12-23(21(29-3)14-18(16)25(26)27)32-19-15-22(30-4)20(28-2)13-17(19)6-5-7-24-8-10-31-11-9-24/h12-15H,5-11H2,1-4H3
InChIKeyFNEMVVSLPHVUDZ-UHFFFAOYSA-N
XLogP3.99
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
CID 112720390
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
4-[3-(2-methoxy-5-propan-2-ylphenyl)propyl]morpholine
CID 170869682
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
4-[3-(2,3,6,7-tetramethoxynaphthalen-1-yl)propyl]morpholine
CID 170870605
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
CID 159360431
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine?
The IUPAC name of 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine (CID 170869403) is 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine?
The canonical SMILES for 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine is COc1cc(CCCN2CCOCC2)c(Oc2cc(C)c([N+](=O)[O-])cc2OC)cc1OC.
What is the InChIKey of 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine?
The InChIKey is FNEMVVSLPHVUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-16-12-23(21(29-3)14-18(16)25(26)27)32-19-15-22(30-4)20(28-2)13-17(19)6-5-7-24-8-10-31-11-9-24/h12-15H,5-11H2,1-4H3.
What are the key properties of 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine?
4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine has a molecular weight of 446.50 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine is sourced from PubChem (CID 170869403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).