3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid

C24H31NO7 — CID 51002164

IUPAC3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESCOc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)c(C)c2)c(OC)c1OC
InChIInChI=1S/C24H31NO7/c1-16-13-18(32-15-17-5-8-20(28-2)24(30-4)23(17)29-3)6-7-19(16)21-14-25(11-12-31-21)10-9-22(26)27/h5-8,13,21H,9-12,14-15H2,1-4H3,(H,26,27)
InChIKeyIBEWZHRFFSJHBX-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.45
Rot. Bonds10

About 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid

3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid (PubChem CID 51002164) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
PubChem CID51002164
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid
SMILESCOc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)c(C)c2)c(OC)c1OC
InChIInChI=1S/C24H31NO7/c1-16-13-18(32-15-17-5-8-20(28-2)24(30-4)23(17)29-3)6-7-19(16)21-14-25(11-12-31-21)10-9-22(26)27/h5-8,13,21H,9-12,14-15H2,1-4H3,(H,26,27)
InChIKeyIBEWZHRFFSJHBX-UHFFFAOYSA-N
XLogP3.45
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid (CID 51002164) is 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid is COc1ccc(COc2ccc(C3CN(CCC(=O)O)CCO3)c(C)c2)c(OC)c1OC.
What is the InChIKey of 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is IBEWZHRFFSJHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-16-13-18(32-15-17-5-8-20(28-2)24(30-4)23(17)29-3)6-7-19(16)21-14-25(11-12-31-21)10-9-22(26)27/h5-8,13,21H,9-12,14-15H2,1-4H3,(H,26,27).
What are the key properties of 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid?
3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 445.51 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-4-[(2,3,4-trimethoxyphenyl)methoxy]phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 51002164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).