4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid

C26H29NO3 — CID 11418248

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-2-6-22-17-23(26(29)30)13-14-24(22)20-11-9-19(10-12-20)15-16-27-18-25(28)21-7-4-3-5-8-21/h3-5,7-14,17,25,27-28H,2,6,15-16,18H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyUUNJOVFFCFYPPF-VWLOTQADSA-N
MW403.52 g/mol
LogP4.87
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid (PubChem CID 11418248) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid
PubChem CID11418248
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-2-6-22-17-23(26(29)30)13-14-24(22)20-11-9-19(10-12-20)15-16-27-18-25(28)21-7-4-3-5-8-21/h3-5,7-14,17,25,27-28H,2,6,15-16,18H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyUUNJOVFFCFYPPF-VWLOTQADSA-N
XLogP4.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid (CID 11418248) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid is CCCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid?
The InChIKey is UUNJOVFFCFYPPF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29NO3/c1-2-6-22-17-23(26(29)30)13-14-24(22)20-11-9-19(10-12-20)15-16-27-18-25(28)21-7-4-3-5-8-21/h3-5,7-14,17,25,27-28H,2,6,15-16,18H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid has a molecular weight of 403.52 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-propylbenzoic acid is sourced from PubChem (CID 11418248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).