3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid

C25H29NO6 — CID 67033566

IUPAC3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1cc(OC(C2=CC=CCC2)C2=COC=CO2)ccc1C1CN(CCC(=O)O)CCO1
InChIInChI=1S/C25H29NO6/c1-18-15-20(7-8-21(18)22-16-26(11-12-30-22)10-9-24(27)28)32-25(19-5-3-2-4-6-19)23-17-29-13-14-31-23/h2-3,5,7-8,13-15,17,22,25H,4,6,9-12,16H2,1H3,(H,27,28)
InChIKeyDCKGQDLZHUDZGL-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.23
Rot. Bonds8

About 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid

3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid (PubChem CID 67033566) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
PubChem CID67033566
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid
SMILESCc1cc(OC(C2=CC=CCC2)C2=COC=CO2)ccc1C1CN(CCC(=O)O)CCO1
InChIInChI=1S/C25H29NO6/c1-18-15-20(7-8-21(18)22-16-26(11-12-30-22)10-9-24(27)28)32-25(19-5-3-2-4-6-19)23-17-29-13-14-31-23/h2-3,5,7-8,13-15,17,22,25H,4,6,9-12,16H2,1H3,(H,27,28)
InChIKeyDCKGQDLZHUDZGL-UHFFFAOYSA-N
XLogP4.23
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid (CID 67033566) is 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid is Cc1cc(OC(C2=CC=CCC2)C2=COC=CO2)ccc1C1CN(CCC(=O)O)CCO1.
What is the InChIKey of 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
The InChIKey is DCKGQDLZHUDZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-18-15-20(7-8-21(18)22-16-26(11-12-30-22)10-9-24(27)28)32-25(19-5-3-2-4-6-19)23-17-29-13-14-31-23/h2-3,5,7-8,13-15,17,22,25H,4,6,9-12,16H2,1H3,(H,27,28).
What are the key properties of 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid?
3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid has a molecular weight of 439.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 67033566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).