methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

C23H22ClFN2O5 — CID 67194705

IUPACmethyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(CCNc2cccc(Cl)c2F)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C23H22ClFN2O5/c1-30-23(29)15-11-14(5-6-26-18-4-2-3-17(24)21(18)25)22-16(12-15)19(28)13-20(32-22)27-7-9-31-10-8-27/h2-4,11-13,26H,5-10H2,1H3
InChIKeyBPINVGXJYAENFH-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.86
Rot. Bonds6

About methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (PubChem CID 67194705) has the molecular formula C23H22ClFN2O5 and a molecular weight of 460.89 g/mol. Its IUPAC name is methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
PubChem CID67194705
Molecular FormulaC23H22ClFN2O5
Molecular Weight460.89 g/mol
Exact Mass460.12
IUPAC Namemethyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(CCNc2cccc(Cl)c2F)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C23H22ClFN2O5/c1-30-23(29)15-11-14(5-6-26-18-4-2-3-17(24)21(18)25)22-16(12-15)19(28)13-20(32-22)27-7-9-31-10-8-27/h2-4,11-13,26H,5-10H2,1H3
InChIKeyBPINVGXJYAENFH-UHFFFAOYSA-N
XLogP3.86
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate with MolForge

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Related Compounds

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
methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 89051670
methyl 2-morpholin-4-yl-4-oxo-8-(1H-pyrrol-2-yl)chromene-6-carboxylate
CID 174712994
methyl 2-[2-[2-(4-methoxypiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166772815
N-[2-(dimethylamino)ethyl]-8-[2-(4-fluoro-N-methylanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 67194895
2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772906
methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 123542059
8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58235047
8-acetyl-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58234981
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
8-(4-acetylphenyl)-2-morpholin-4-ylchromen-4-one
CID 11710022
2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
CID 166772869

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The IUPAC name of methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (CID 67194705) is methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The canonical SMILES for methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is COC(=O)c1cc(CCNc2cccc(Cl)c2F)c2oc(N3CCOCC3)cc(=O)c2c1.
What is the InChIKey of methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The InChIKey is BPINVGXJYAENFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5/c1-30-23(29)15-11-14(5-6-26-18-4-2-3-17(24)21(18)25)22-16(12-15)19(28)13-20(32-22)27-7-9-31-10-8-27/h2-4,11-13,26H,5-10H2,1H3.
What are the key properties of methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate has a molecular weight of 460.89 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is sourced from PubChem (CID 67194705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).