2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid

C26H28FNO4 — CID 87675661

IUPAC2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OCCF)c2)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C26H28FNO4/c1-18(28-17-24(29)21-5-3-2-4-6-21)15-19-7-9-20(10-8-19)22-11-12-23(26(30)31)25(16-22)32-14-13-27/h2-12,16,18,24,28-29H,13-15,17H2,1H3,(H,30,31)/t18-,24+/m1/s1
InChIKeyAADYGGGQZRANRZ-KOSHJBKYSA-N
MW437.51 g/mol
LogP4.65
Rot. Bonds11

About 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid

2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 87675661) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
PubChem CID87675661
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OCCF)c2)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C26H28FNO4/c1-18(28-17-24(29)21-5-3-2-4-6-21)15-19-7-9-20(10-8-19)22-11-12-23(26(30)31)25(16-22)32-14-13-27/h2-12,16,18,24,28-29H,13-15,17H2,1H3,(H,30,31)/t18-,24+/m1/s1
InChIKeyAADYGGGQZRANRZ-KOSHJBKYSA-N
XLogP4.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride
CID 69052714
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 69053851
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24895360
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride
CID 69056315
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 69052306
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
(1R)-2-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]-1-phenylethanol
CID 154335865
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
CID 69058621
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
2-(2-methylpropoxy)-4-phenylbenzoic acid
CID 162369990
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
CID 54381309

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid (CID 87675661) is 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OCCF)c2)cc1)NC[C@H](O)c1ccccc1.
What is the InChIKey of 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is AADYGGGQZRANRZ-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-18(28-17-24(29)21-5-3-2-4-6-21)15-19-7-9-20(10-8-19)22-11-12-23(26(30)31)25(16-22)32-14-13-27/h2-12,16,18,24,28-29H,13-15,17H2,1H3,(H,30,31)/t18-,24+/m1/s1.
What are the key properties of 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 437.51 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 87675661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).