2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid

C21H25NO7 — CID 11538653

IUPAC2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid
SMILESCOc1ccc2c(C3COC(CCCNC(=O)OCC(=O)O)OC3)cccc2c1
InChIInChI=1S/C21H25NO7/c1-26-16-7-8-18-14(10-16)4-2-5-17(18)15-11-27-20(28-12-15)6-3-9-22-21(25)29-13-19(23)24/h2,4-5,7-8,10,15,20H,3,6,9,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyMDNAKOIYLYRLKZ-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid

2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid (PubChem CID 11538653) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid
PubChem CID11538653
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid
SMILESCOc1ccc2c(C3COC(CCCNC(=O)OCC(=O)O)OC3)cccc2c1
InChIInChI=1S/C21H25NO7/c1-26-16-7-8-18-14(10-16)4-2-5-17(18)15-11-27-20(28-12-15)6-3-9-22-21(25)29-13-19(23)24/h2,4-5,7-8,10,15,20H,3,6,9,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyMDNAKOIYLYRLKZ-UHFFFAOYSA-N
XLogP2.90
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid?
The IUPAC name of 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid (CID 11538653) is 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid.
What is the SMILES notation for 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid?
The canonical SMILES for 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid is COc1ccc2c(C3COC(CCCNC(=O)OCC(=O)O)OC3)cccc2c1.
What is the InChIKey of 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid?
The InChIKey is MDNAKOIYLYRLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-26-16-7-8-18-14(10-16)4-2-5-17(18)15-11-27-20(28-12-15)6-3-9-22-21(25)29-13-19(23)24/h2,4-5,7-8,10,15,20H,3,6,9,11-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid?
2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propylcarbamoyloxy]acetic acid is sourced from PubChem (CID 11538653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).