4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid

C23H27NO6 — CID 14523597

IUPAC4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)N2CCCC2)c1O
InChIInChI=1S/C23H27NO6/c1-3-6-17-19(10-9-18(21(17)25)22(26)24-11-4-5-12-24)30-14-16-8-7-15(23(27)28)13-20(16)29-2/h7-10,13,25H,3-6,11-12,14H2,1-2H3,(H,27,28)
InChIKeyYOGWTGLZPXTYNQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.87
Rot. Bonds8

About 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid

4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 14523597) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid
PubChem CID14523597
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)N2CCCC2)c1O
InChIInChI=1S/C23H27NO6/c1-3-6-17-19(10-9-18(21(17)25)22(26)24-11-4-5-12-24)30-14-16-8-7-15(23(27)28)13-20(16)29-2/h7-10,13,25H,3-6,11-12,14H2,1-2H3,(H,27,28)
InChIKeyYOGWTGLZPXTYNQ-UHFFFAOYSA-N
XLogP3.87
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid (CID 14523597) is 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid is CCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)N2CCCC2)c1O.
What is the InChIKey of 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid?
The InChIKey is YOGWTGLZPXTYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-6-17-19(10-9-18(21(17)25)22(26)24-11-4-5-12-24)30-14-16-8-7-15(23(27)28)13-20(16)29-2/h7-10,13,25H,3-6,11-12,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid?
4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14523597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).