4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid

C23H21BrClNO6 — CID 150752742

IUPAC4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)CCO1
InChIInChI=1S/C23H21BrClNO6/c24-14-5-6-16(20-12-18(27)15-3-1-4-17(25)22(15)32-20)19(11-14)30-9-2-7-26-8-10-31-21(13-26)23(28)29/h1,3-6,11-12,21H,2,7-10,13H2,(H,28,29)
InChIKeyJWFGGOMBPOXBEW-UHFFFAOYSA-N
MW522.78 g/mol
LogP4.43
Rot. Bonds7

About 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid

4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid (PubChem CID 150752742) has the molecular formula C23H21BrClNO6 and a molecular weight of 522.78 g/mol. Its IUPAC name is 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
PubChem CID150752742
Molecular FormulaC23H21BrClNO6
Molecular Weight522.78 g/mol
Exact Mass521.02
IUPAC Name4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(CCCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)CCO1
InChIInChI=1S/C23H21BrClNO6/c24-14-5-6-16(20-12-18(27)15-3-1-4-17(25)22(15)32-20)19(11-14)30-9-2-7-26-8-10-31-21(13-26)23(28)29/h1,3-6,11-12,21H,2,7-10,13H2,(H,28,29)
InChIKeyJWFGGOMBPOXBEW-UHFFFAOYSA-N
XLogP4.43
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
CID 151521382
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
CID 146460503
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid (CID 150752742) is 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid is O=C(O)C1CN(CCCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)CCO1.
What is the InChIKey of 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid?
The InChIKey is JWFGGOMBPOXBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO6/c24-14-5-6-16(20-12-18(27)15-3-1-4-17(25)22(15)32-20)19(11-14)30-9-2-7-26-8-10-31-21(13-26)23(28)29/h1,3-6,11-12,21H,2,7-10,13H2,(H,28,29).
What are the key properties of 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid?
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid has a molecular weight of 522.78 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 150752742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).