2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

C27H31NO5 — CID 24823134

IUPAC2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO5/c1-2-32-16-17-33-26-18-23(12-13-24(26)27(30)31)21-10-8-20(9-11-21)14-15-28-19-25(29)22-6-4-3-5-7-22/h3-13,18,25,28-29H,2,14-17,19H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyOFUJDCGBKGKNKP-VWLOTQADSA-N
MW449.55 g/mol
LogP4.33
Rot. Bonds13

About 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 24823134) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID24823134
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO5/c1-2-32-16-17-33-26-18-23(12-13-24(26)27(30)31)21-10-8-20(9-11-21)14-15-28-19-25(29)22-6-4-3-5-7-22/h3-13,18,25,28-29H,2,14-17,19H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyOFUJDCGBKGKNKP-VWLOTQADSA-N
XLogP4.33
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Propafenone
CID 4932
Bitolterol
CID 35330
Propafenone, (R)-
CID 184819
Propafenone, (S)-
CID 184820
5-Hydroxypropafenone
CID 107927
4-(2-{[(1S,2R)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 10003858
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-propoxy-4-biphenylcarboxylic acid
CID 11224275
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 11476004
Methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate
CID 13040915
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methoxybenzoic acid
CID 24822648
(R)-4''-(2-(2-(3-chlorophenyl)-2-hydroxyethylamino)ethyl)-3-isopropoxybiphenyl-4-carboxylic acid
CID 24823127
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24823292

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (CID 24823134) is 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is CCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is OFUJDCGBKGKNKP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31NO5/c1-2-32-16-17-33-26-18-23(12-13-24(26)27(30)31)21-10-8-20(9-11-21)14-15-28-19-25(29)22-6-4-3-5-7-22/h3-13,18,25,28-29H,2,14-17,19H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 24823134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).