2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid

C27H27NO6 — CID 14523550

IUPAC2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid
SMILESCCCc1c(OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H27NO6/c1-3-7-23-24(13-12-21(17(2)29)26(23)31)34-16-18-8-6-10-20(14-18)28-25(30)15-19-9-4-5-11-22(19)27(32)33/h4-6,8-14,31H,3,7,15-16H2,1-2H3,(H,28,30)(H,32,33)
InChIKeyPBZXICQVHVBHEO-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.01
Rot. Bonds10

About 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid

2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid (PubChem CID 14523550) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid
PubChem CID14523550
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid
SMILESCCCc1c(OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H27NO6/c1-3-7-23-24(13-12-21(17(2)29)26(23)31)34-16-18-8-6-10-20(14-18)28-25(30)15-19-9-4-5-11-22(19)27(32)33/h4-6,8-14,31H,3,7,15-16H2,1-2H3,(H,28,30)(H,32,33)
InChIKeyPBZXICQVHVBHEO-UHFFFAOYSA-N
XLogP5.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid (CID 14523550) is 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid is CCCc1c(OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid?
The InChIKey is PBZXICQVHVBHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-3-7-23-24(13-12-21(17(2)29)26(23)31)34-16-18-8-6-10-20(14-18)28-25(30)15-19-9-4-5-11-22(19)27(32)33/h4-6,8-14,31H,3,7,15-16H2,1-2H3,(H,28,30)(H,32,33).
What are the key properties of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid?
2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid has a molecular weight of 461.51 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 14523550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).