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

C27H31NO4 — CID 69053851

IUPAC4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
SMILESCCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO4/c1-3-15-32-26-17-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)16-19(2)28-18-25(29)22-7-5-4-6-8-22/h4-14,17,19,25,28-29H,3,15-16,18H2,1-2H3,(H,30,31)/t19-,25+/m1/s1
InChIKeyPKENZBQAOOCXRD-CLOONOSVSA-N
MW433.55 g/mol
LogP5.09
Rot. Bonds11

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

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid (PubChem CID 69053851) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
PubChem CID69053851
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
SMILESCCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO4/c1-3-15-32-26-17-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)16-19(2)28-18-25(29)22-7-5-4-6-8-22/h4-14,17,19,25,28-29H,3,15-16,18H2,1-2H3,(H,30,31)/t19-,25+/m1/s1
InChIKeyPKENZBQAOOCXRD-CLOONOSVSA-N
XLogP5.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride
CID 69052714
2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 87675661
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
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid (CID 69053851) is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid is CCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid?
The InChIKey is PKENZBQAOOCXRD-CLOONOSVSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-15-32-26-17-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)16-19(2)28-18-25(29)22-7-5-4-6-8-22/h4-14,17,19,25,28-29H,3,15-16,18H2,1-2H3,(H,30,31)/t19-,25+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid?
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid is sourced from PubChem (CID 69053851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).