3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid

C31H38N2O6 — CID 142667292

IUPAC3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid
SMILESCCOC(Cc1cccc(NCc2ccc(OCCCN3CCOc4ccccc43)cc2)c1)(OCC)C(=O)O
InChIInChI=1S/C31H38N2O6/c1-3-38-31(30(34)35,39-4-2)22-25-9-7-10-26(21-25)32-23-24-13-15-27(16-14-24)36-19-8-17-33-18-20-37-29-12-6-5-11-28(29)33/h5-7,9-16,21,32H,3-4,8,17-20,22-23H2,1-2H3,(H,34,35)
InChIKeyZRWFATOGGXAGBN-UHFFFAOYSA-N
MW534.65 g/mol
LogP5.36
Rot. Bonds15

About 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid

3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid (PubChem CID 142667292) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid
PubChem CID142667292
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid
SMILESCCOC(Cc1cccc(NCc2ccc(OCCCN3CCOc4ccccc43)cc2)c1)(OCC)C(=O)O
InChIInChI=1S/C31H38N2O6/c1-3-38-31(30(34)35,39-4-2)22-25-9-7-10-26(21-25)32-23-24-13-15-27(16-14-24)36-19-8-17-33-18-20-37-29-12-6-5-11-28(29)33/h5-7,9-16,21,32H,3-4,8,17-20,22-23H2,1-2H3,(H,34,35)
InChIKeyZRWFATOGGXAGBN-UHFFFAOYSA-N
XLogP5.36
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid?
The IUPAC name of 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid (CID 142667292) is 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid.
What is the SMILES notation for 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid?
The canonical SMILES for 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid is CCOC(Cc1cccc(NCc2ccc(OCCCN3CCOc4ccccc43)cc2)c1)(OCC)C(=O)O.
What is the InChIKey of 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid?
The InChIKey is ZRWFATOGGXAGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-3-38-31(30(34)35,39-4-2)22-25-9-7-10-26(21-25)32-23-24-13-15-27(16-14-24)36-19-8-17-33-18-20-37-29-12-6-5-11-28(29)33/h5-7,9-16,21,32H,3-4,8,17-20,22-23H2,1-2H3,(H,34,35).
What are the key properties of 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid?
3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid has a molecular weight of 534.65 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propoxy]phenyl]methylamino]phenyl]-2,2-diethoxypropanoic acid is sourced from PubChem (CID 142667292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).