4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid

C26H29ClN2O4 — CID 24894323

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid
SMILESCCCOc1cc(-c2ccc(NCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29ClN2O4/c1-2-14-33-25-16-19(8-11-23(25)26(31)32)18-6-9-22(10-7-18)29-13-12-28-17-24(30)20-4-3-5-21(27)15-20/h3-11,15-16,24,28-30H,2,12-14,17H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyYGJMTGYXILZWOH-DEOSSOPVSA-N
MW468.98 g/mol
LogP5.23
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid (PubChem CID 24894323) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid
PubChem CID24894323
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid
SMILESCCCOc1cc(-c2ccc(NCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29ClN2O4/c1-2-14-33-25-16-19(8-11-23(25)26(31)32)18-6-9-22(10-7-18)29-13-12-28-17-24(30)20-4-3-5-21(27)15-20/h3-11,15-16,24,28-30H,2,12-14,17H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyYGJMTGYXILZWOH-DEOSSOPVSA-N
XLogP5.23
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid (CID 24894323) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid is CCCOc1cc(-c2ccc(NCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid?
The InChIKey is YGJMTGYXILZWOH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-2-14-33-25-16-19(8-11-23(25)26(31)32)18-6-9-22(10-7-18)29-13-12-28-17-24(30)20-4-3-5-21(27)15-20/h3-11,15-16,24,28-30H,2,12-14,17H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid has a molecular weight of 468.98 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid is sourced from PubChem (CID 24894323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).