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(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid

C22H19BrClNO5 — CID 154928289

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(CCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C22H19BrClNO5/c23-14-4-5-16(20-11-18(26)15-2-1-3-17(24)21(15)30-20)19(10-14)29-9-8-25-7-6-13(12-25)22(27)28/h1-5,10-11,13H,6-9,12H2,(H,27,28)/t13-/m1/s1
InChIKeyNHFHUQJNXNHUKO-CYBMUJFWSA-N
MW492.75 g/mol
LogP4.66
Rot. Bonds6

About (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid

(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 154928289) has the molecular formula C22H19BrClNO5 and a molecular weight of 492.75 g/mol. Its IUPAC name is (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID154928289
Molecular FormulaC22H19BrClNO5
Molecular Weight492.75 g/mol
Exact Mass491.01
IUPAC Name(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(CCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C22H19BrClNO5/c23-14-4-5-16(20-11-18(26)15-2-1-3-17(24)21(15)30-20)19(10-14)29-9-8-25-7-6-13(12-25)22(27)28/h1-5,10-11,13H,6-9,12H2,(H,27,28)/t13-/m1/s1
InChIKeyNHFHUQJNXNHUKO-CYBMUJFWSA-N
XLogP4.66
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid (CID 154928289) is (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(CCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.
What is the InChIKey of (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NHFHUQJNXNHUKO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19BrClNO5/c23-14-4-5-16(20-11-18(26)15-2-1-3-17(24)21(15)30-20)19(10-14)29-9-8-25-7-6-13(12-25)22(27)28/h1-5,10-11,13H,6-9,12H2,(H,27,28)/t13-/m1/s1.
What are the key properties of (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 492.75 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154928289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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