4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid

C34H39NO4 — CID 67074830

IUPAC4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1-c1ccccc1C(C)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1
InChIInChI=1S/C34H39NO4/c1-22-16-28(33(37)38)17-23(2)32(22)31-13-9-8-12-30(31)24(3)39-21-29(36)20-35-34(4,5)19-25-14-15-26-10-6-7-11-27(26)18-25/h6-18,24,29,35-36H,19-21H2,1-5H3,(H,37,38)/t24?,29-/m1/s1
InChIKeyRBDNYGUIKPONRC-HOINCLMKSA-N
MW525.69 g/mol
LogP6.87
Rot. Bonds11

About 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid

4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid (PubChem CID 67074830) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid
PubChem CID67074830
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1-c1ccccc1C(C)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1
InChIInChI=1S/C34H39NO4/c1-22-16-28(33(37)38)17-23(2)32(22)31-13-9-8-12-30(31)24(3)39-21-29(36)20-35-34(4,5)19-25-14-15-26-10-6-7-11-27(26)18-25/h6-18,24,29,35-36H,19-21H2,1-5H3,(H,37,38)/t24?,29-/m1/s1
InChIKeyRBDNYGUIKPONRC-HOINCLMKSA-N
XLogP6.87
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic 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 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid (CID 67074830) is 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1-c1ccccc1C(C)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid?
The InChIKey is RBDNYGUIKPONRC-HOINCLMKSA-N. The full InChI is InChI=1S/C34H39NO4/c1-22-16-28(33(37)38)17-23(2)32(22)31-13-9-8-12-30(31)24(3)39-21-29(36)20-35-34(4,5)19-25-14-15-26-10-6-7-11-27(26)18-25/h6-18,24,29,35-36H,19-21H2,1-5H3,(H,37,38)/t24?,29-/m1/s1.
What are the key properties of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid?
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid has a molecular weight of 525.69 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 67074830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).