8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid

C22H20ClFN2O5 — CID 58235047

IUPAC8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
SMILESCC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C22H20ClFN2O5/c1-12(25-14-2-3-18(24)17(23)10-14)15-8-13(22(28)29)9-16-19(27)11-20(31-21(15)16)26-4-6-30-7-5-26/h2-3,8-12,25H,4-7H2,1H3,(H,28,29)
InChIKeyOTXNIZCQIQSSLJ-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.29
Rot. Bonds5

About 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid

8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid (PubChem CID 58235047) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
PubChem CID58235047
Molecular FormulaC22H20ClFN2O5
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
SMILESCC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12
InChIInChI=1S/C22H20ClFN2O5/c1-12(25-14-2-3-18(24)17(23)10-14)15-8-13(22(28)29)9-16-19(27)11-20(31-21(15)16)26-4-6-30-7-5-26/h2-3,8-12,25H,4-7H2,1H3,(H,28,29)
InChIKeyOTXNIZCQIQSSLJ-UHFFFAOYSA-N
XLogP4.29
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[1-(3,5-difluoroanilino)ethyl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58235053
methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 162108078
8-acetyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58234981
8-[1-(3,5-difluoroanilino)ethyl]-N,N-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-4-oxochromene-6-carboxamide
CID 58235059
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
2-(3-chloro-4-fluoroanilino)-1-morpholin-4-ylpropan-1-one
CID 78907264
8-ethenyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid;methanol
CID 164600760
8-(1-bromoethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 160531552
N-[2-(dimethylamino)ethyl]-8-(1-hydroxyethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 58235055
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid?
The IUPAC name of 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid (CID 58235047) is 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid is CC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12.
What is the InChIKey of 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid?
The InChIKey is OTXNIZCQIQSSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c1-12(25-14-2-3-18(24)17(23)10-14)15-8-13(22(28)29)9-16-19(27)11-20(31-21(15)16)26-4-6-30-7-5-26/h2-3,8-12,25H,4-7H2,1H3,(H,28,29).
What are the key properties of 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid?
8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid has a molecular weight of 446.86 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 58235047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).