5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid

C27H27ClN2O5 — CID 44579941

IUPAC5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O
InChIInChI=1S/C27H27ClN2O5/c28-20-6-2-5-19(15-20)25(31)17-29-12-11-18-4-1-7-21(14-18)35-22-9-10-24(23(16-22)27(33)34)30-13-3-8-26(30)32/h1-2,4-7,9-10,14-16,25,29,31H,3,8,11-13,17H2,(H,33,34)/t25-/m0/s1
InChIKeyJQIVPXQYQMWJIR-VWLOTQADSA-N
MW494.98 g/mol
LogP4.82
Rot. Bonds10

About 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid

5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 44579941) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID44579941
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O
InChIInChI=1S/C27H27ClN2O5/c28-20-6-2-5-19(15-20)25(31)17-29-12-11-18-4-1-7-21(14-18)35-22-9-10-24(23(16-22)27(33)34)30-13-3-8-26(30)32/h1-2,4-7,9-10,14-16,25,29,31H,3,8,11-13,17H2,(H,33,34)/t25-/m0/s1
InChIKeyJQIVPXQYQMWJIR-VWLOTQADSA-N
XLogP4.82
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid (CID 44579941) is 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O.
What is the InChIKey of 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is JQIVPXQYQMWJIR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c28-20-6-2-5-19(15-20)25(31)17-29-12-11-18-4-1-7-21(14-18)35-22-9-10-24(23(16-22)27(33)34)30-13-3-8-26(30)32/h1-2,4-7,9-10,14-16,25,29,31H,3,8,11-13,17H2,(H,33,34)/t25-/m0/s1.
What are the key properties of 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid?
5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 494.98 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 44579941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).