2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate

C24H29NO8 — CID 20631623

IUPAC2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate
SMILESCOCCOCOC(=O)c1c(O)cccc1-c1ccc(C(=O)NCC(C)C)cc1C(=O)OC
InChIInChI=1S/C24H29NO8/c1-15(2)13-25-22(27)16-8-9-17(19(12-16)23(28)31-4)18-6-5-7-20(26)21(18)24(29)33-14-32-11-10-30-3/h5-9,12,15,26H,10-11,13-14H2,1-4H3,(H,25,27)
InChIKeyQCAUYTNPLCNAMT-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.01
Rot. Bonds11

About 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate

2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate (PubChem CID 20631623) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Name2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate
PubChem CID20631623
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate
SMILESCOCCOCOC(=O)c1c(O)cccc1-c1ccc(C(=O)NCC(C)C)cc1C(=O)OC
InChIInChI=1S/C24H29NO8/c1-15(2)13-25-22(27)16-8-9-17(19(12-16)23(28)31-4)18-6-5-7-20(26)21(18)24(29)33-14-32-11-10-30-3/h5-9,12,15,26H,10-11,13-14H2,1-4H3,(H,25,27)
InChIKeyQCAUYTNPLCNAMT-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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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Related Compounds

methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
CID 22626064
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
CID 147958904
CID 147958904
2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-(4-acetyl-2-methoxycarbonylphenyl)-4-methyl-5-phenylmethoxybenzoate
CID 90720097
1-N-[2-(2-methoxyethoxy)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide;molecular hydrogen
CID 166130832
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid
CID 20826195
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
4-ethyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65374609
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate?
The IUPAC name of 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate (CID 20631623) is 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate?
The canonical SMILES for 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate is COCCOCOC(=O)c1c(O)cccc1-c1ccc(C(=O)NCC(C)C)cc1C(=O)OC.
What is the InChIKey of 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate?
The InChIKey is QCAUYTNPLCNAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8/c1-15(2)13-25-22(27)16-8-9-17(19(12-16)23(28)31-4)18-6-5-7-20(26)21(18)24(29)33-14-32-11-10-30-3/h5-9,12,15,26H,10-11,13-14H2,1-4H3,(H,25,27).
What are the key properties of 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate?
2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate has a molecular weight of 459.50 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethoxymethyl 2-hydroxy-6-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 20631623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).