4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C36H43NO9 — CID 145481231

IUPAC4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OCC2CN(C(=O)CCCCCO)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H43NO9/c1-43-30-16-12-28(13-17-30)36(27-9-5-3-6-10-27,29-14-18-31(44-2)19-15-29)45-25-26-23-37(33(39)11-7-4-8-22-38)24-32(26)46-35(42)21-20-34(40)41/h3,5-6,9-10,12-19,26,32,38H,4,7-8,11,20-25H2,1-2H3,(H,40,41)
InChIKeyFHBYZSLBRMBWHW-UHFFFAOYSA-N
MW633.74 g/mol
LogP4.80
Rot. Bonds17

About 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 145481231) has the molecular formula C36H43NO9 and a molecular weight of 633.74 g/mol. Its IUPAC name is 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID145481231
Molecular FormulaC36H43NO9
Molecular Weight633.74 g/mol
Exact Mass633.29
IUPAC Name4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OCC2CN(C(=O)CCCCCO)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H43NO9/c1-43-30-16-12-28(13-17-30)36(27-9-5-3-6-10-27,29-14-18-31(44-2)19-15-29)45-25-26-23-37(33(39)11-7-4-8-22-38)24-32(26)46-35(42)21-20-34(40)41/h3,5-6,9-10,12-19,26,32,38H,4,7-8,11,20-25H2,1-2H3,(H,40,41)
InChIKeyFHBYZSLBRMBWHW-UHFFFAOYSA-N
XLogP4.80
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 145481231) is 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OCC2CN(C(=O)CCCCCO)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is FHBYZSLBRMBWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO9/c1-43-30-16-12-28(13-17-30)36(27-9-5-3-6-10-27,29-14-18-31(44-2)19-15-29)45-25-26-23-37(33(39)11-7-4-8-22-38)24-32(26)46-35(42)21-20-34(40)41/h3,5-6,9-10,12-19,26,32,38H,4,7-8,11,20-25H2,1-2H3,(H,40,41).
What are the key properties of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 633.74 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 145481231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).