methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate

C24H29NO8 — CID 20631636

IUPACmethyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate
SMILESCOCCOCOC(=O)c1cc(O)ccc1-c1ccc(NC(=O)CC(C)C)cc1C(=O)OC
InChIInChI=1S/C24H29NO8/c1-15(2)11-22(27)25-16-5-7-18(20(12-16)23(28)31-4)19-8-6-17(26)13-21(19)24(29)33-14-32-10-9-30-3/h5-8,12-13,15,26H,9-11,14H2,1-4H3,(H,25,27)
InChIKeyJVSFDNNAKLLDCN-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.61
Rot. Bonds11

About methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate

methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate (PubChem CID 20631636) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate
PubChem CID20631636
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Namemethyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate
SMILESCOCCOCOC(=O)c1cc(O)ccc1-c1ccc(NC(=O)CC(C)C)cc1C(=O)OC
InChIInChI=1S/C24H29NO8/c1-15(2)11-22(27)25-16-5-7-18(20(12-16)23(28)31-4)19-8-6-17(26)13-21(19)24(29)33-14-32-10-9-30-3/h5-8,12-13,15,26H,9-11,14H2,1-4H3,(H,25,27)
InChIKeyJVSFDNNAKLLDCN-UHFFFAOYSA-N
XLogP3.61
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate?
The IUPAC name of methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate (CID 20631636) is methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate.
What is the SMILES notation for methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate?
The canonical SMILES for methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate is COCCOCOC(=O)c1cc(O)ccc1-c1ccc(NC(=O)CC(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate?
The InChIKey is JVSFDNNAKLLDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8/c1-15(2)11-22(27)25-16-5-7-18(20(12-16)23(28)31-4)19-8-6-17(26)13-21(19)24(29)33-14-32-10-9-30-3/h5-8,12-13,15,26H,9-11,14H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate?
methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate has a molecular weight of 459.50 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate is sourced from PubChem (CID 20631636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).