2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid

C27H26Cl2N2O5 — CID 18614227

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
SMILESCC1(c2ccccc2)CCCN(Cc2cc(Oc3c(Cl)cc(NC(=O)C(=O)O)cc3Cl)ccc2O)C1
InChIInChI=1S/C27H26Cl2N2O5/c1-27(18-6-3-2-4-7-18)10-5-11-31(16-27)15-17-12-20(8-9-23(17)32)36-24-21(28)13-19(14-22(24)29)30-25(33)26(34)35/h2-4,6-9,12-14,32H,5,10-11,15-16H2,1H3,(H,30,33)(H,34,35)
InChIKeyYFGSOEYEEFDRKF-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.07
Rot. Bonds6

About 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid

2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid (PubChem CID 18614227) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
PubChem CID18614227
Molecular FormulaC27H26Cl2N2O5
Molecular Weight529.42 g/mol
Exact Mass528.12
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
SMILESCC1(c2ccccc2)CCCN(Cc2cc(Oc3c(Cl)cc(NC(=O)C(=O)O)cc3Cl)ccc2O)C1
InChIInChI=1S/C27H26Cl2N2O5/c1-27(18-6-3-2-4-7-18)10-5-11-31(16-27)15-17-12-20(8-9-23(17)32)36-24-21(28)13-19(14-22(24)29)30-25(33)26(34)35/h2-4,6-9,12-14,32H,5,10-11,15-16H2,1H3,(H,30,33)(H,34,35)
InChIKeyYFGSOEYEEFDRKF-UHFFFAOYSA-N
XLogP6.07
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid (CID 18614227) is 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid is CC1(c2ccccc2)CCCN(Cc2cc(Oc3c(Cl)cc(NC(=O)C(=O)O)cc3Cl)ccc2O)C1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid?
The InChIKey is YFGSOEYEEFDRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-27(18-6-3-2-4-7-18)10-5-11-31(16-27)15-17-12-20(8-9-23(17)32)36-24-21(28)13-19(14-22(24)29)30-25(33)26(34)35/h2-4,6-9,12-14,32H,5,10-11,15-16H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid has a molecular weight of 529.42 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 18614227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).