4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid

C24H24ClNO4 — CID 24822972

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1cc(CCNC[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24ClNO4/c1-30-23-13-16(5-10-21(23)17-6-8-18(9-7-17)24(28)29)11-12-26-15-22(27)19-3-2-4-20(25)14-19/h2-10,13-14,22,26-27H,11-12,15H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyDDDSVPBMTTVIPQ-QFIPXVFZSA-N
MW425.91 g/mol
LogP4.58
Rot. Bonds9

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid (PubChem CID 24822972) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
PubChem CID24822972
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1cc(CCNC[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24ClNO4/c1-30-23-13-16(5-10-21(23)17-6-8-18(9-7-17)24(28)29)11-12-26-15-22(27)19-3-2-4-20(25)14-19/h2-10,13-14,22,26-27H,11-12,15H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyDDDSVPBMTTVIPQ-QFIPXVFZSA-N
XLogP4.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 24823934
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315
3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride
CID 69054927
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
(1R)-2-[2-(3-chloro-4-methoxyphenyl)ethylamino]-1-phenylethanol
CID 7319732
3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 162167058
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid (CID 24822972) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid is COc1cc(CCNC[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid?
The InChIKey is DDDSVPBMTTVIPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-30-23-13-16(5-10-21(23)17-6-8-18(9-7-17)24(28)29)11-12-26-15-22(27)19-3-2-4-20(25)14-19/h2-10,13-14,22,26-27H,11-12,15H2,1H3,(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid has a molecular weight of 425.91 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 24822972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).