ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate

C24H24ClNO6 — CID 41294751

IUPACethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C24H24ClNO6/c1-4-30-24(29)21-17(15-9-6-8-12-19(15)32-21)13-31-23(28)20(14(2)3)26-22(27)16-10-5-7-11-18(16)25/h5-12,14,20H,4,13H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyUBFKRGOSZPEUCT-HXUWFJFHSA-N
MW457.91 g/mol
LogP4.76
Rot. Bonds8

About ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 41294751) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID41294751
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Nameethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C24H24ClNO6/c1-4-30-24(29)21-17(15-9-6-8-12-19(15)32-21)13-31-23(28)20(14(2)3)26-22(27)16-10-5-7-11-18(16)25/h5-12,14,20H,4,13H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyUBFKRGOSZPEUCT-HXUWFJFHSA-N
XLogP4.76
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8509793
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
ethyl 3-[[2-[(S)-methylsulfinyl]benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 11927023
ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 9478350
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[(2,4-dichlorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117042
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 41294751) is ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is UBFKRGOSZPEUCT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-4-30-24(29)21-17(15-9-6-8-12-19(15)32-21)13-31-23(28)20(14(2)3)26-22(27)16-10-5-7-11-18(16)25/h5-12,14,20H,4,13H2,1-3H3,(H,26,27)/t20-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 41294751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).