6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one

C21H20Cl2N2O3 — CID 9347319

IUPAC6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3cc(Cl)ccc3N3CCOCC3)c2cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-13-8-20-16(11-17(13)23)14(9-21(26)28-20)12-24-18-10-15(22)2-3-19(18)25-4-6-27-7-5-25/h2-3,8-11,24H,4-7,12H2,1H3
InChIKeyNKKKQNJDZPZRON-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.86
Rot. Bonds4

About 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one

6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one (PubChem CID 9347319) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one
PubChem CID9347319
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3cc(Cl)ccc3N3CCOCC3)c2cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-13-8-20-16(11-17(13)23)14(9-21(26)28-20)12-24-18-10-15(22)2-3-19(18)25-4-6-27-7-5-25/h2-3,8-11,24H,4-7,12H2,1H3
InChIKeyNKKKQNJDZPZRON-UHFFFAOYSA-N
XLogP4.86
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596
5-chloro-N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylaniline
CID 91674330
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 8838368
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659
N-(5-chloro-2-morpholin-4-ylphenyl)-2-hydroxy-3-methylbenzamide
CID 112809703
2-(5-chloro-2-morpholin-4-ylanilino)-N-(3,4-difluorophenyl)acetamide
CID 7922878
5-chloro-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-morpholin-4-ylaniline
CID 43052587
N-(4-bromo-2-methylphenyl)-2-(5-chloro-2-morpholin-4-ylanilino)acetamide
CID 26439639
2-(5-chloro-2-morpholin-4-ylanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 51199571

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one (CID 9347319) is 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CNc3cc(Cl)ccc3N3CCOCC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one?
The InChIKey is NKKKQNJDZPZRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-13-8-20-16(11-17(13)23)14(9-21(26)28-20)12-24-18-10-15(22)2-3-19(18)25-4-6-27-7-5-25/h2-3,8-11,24H,4-7,12H2,1H3.
What are the key properties of 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one?
6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one has a molecular weight of 419.31 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 9347319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).