4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid

C23H26ClNO6 — CID 59607800

IUPAC4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2OC)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C23H26ClNO6/c1-3-31-23(29)14-18(25-21(26)10-11-22(27)28)12-15-4-6-16(7-5-15)19-13-17(24)8-9-20(19)30-2/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyZCQCNFCQQIOUPT-GOSISDBHSA-N
MW447.92 g/mol
LogP3.86
Rot. Bonds11

About 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607800) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607800
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2OC)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C23H26ClNO6/c1-3-31-23(29)14-18(25-21(26)10-11-22(27)28)12-15-4-6-16(7-5-15)19-13-17(24)8-9-20(19)30-2/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyZCQCNFCQQIOUPT-GOSISDBHSA-N
XLogP3.86
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 59607800) is 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2OC)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZCQCNFCQQIOUPT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-3-31-23(29)14-18(25-21(26)10-11-22(27)28)12-15-4-6-16(7-5-15)19-13-17(24)8-9-20(19)30-2/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 447.92 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).