5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one

C66H70Cl3N3O10 — CID 159213980

IUPAC5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)C/C(=C\c1cc(Cl)ccc1C)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cc(Cl)ccc1C)C2=O.COc1cc2c(cc1N1CCOCC1)CCC2=O.Cc1ccc(Cl)cc1C=O
InChIInChI=1S/C22H24ClNO3.C22H22ClNO3.C14H17NO3.C8H7ClO/c2*1-14-3-4-18(23)11-15(14)9-17-10-16-12-20(24-5-7-27-8-6-24)21(26-2)13-19(16)22(17)25;1-17-14-9-11-10(2-3-13(11)16)8-12(14)15-4-6-18-7-5-15;1-6-2-3-8(9)4-7(6)5-10/h3-4,11-13,17H,5-10H2,1-2H3;3-4,9,11-13H,5-8,10H2,1-2H3;8-9H,2-7H2,1H3;2-5H,1H3/b;17-9+;;
InChIKeyKQVKYRKJLZKRLU-BXDQTXOSSA-N
MW1171.66 g/mol
LogP12.53
Rot. Bonds10

About 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one

5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one (PubChem CID 159213980) has the molecular formula C66H70Cl3N3O10 and a molecular weight of 1171.66 g/mol. Its IUPAC name is 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
PubChem CID159213980
Molecular FormulaC66H70Cl3N3O10
Molecular Weight1171.66 g/mol
Exact Mass1169.41
IUPAC Name5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)C/C(=C\c1cc(Cl)ccc1C)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cc(Cl)ccc1C)C2=O.COc1cc2c(cc1N1CCOCC1)CCC2=O.Cc1ccc(Cl)cc1C=O
InChIInChI=1S/C22H24ClNO3.C22H22ClNO3.C14H17NO3.C8H7ClO/c2*1-14-3-4-18(23)11-15(14)9-17-10-16-12-20(24-5-7-27-8-6-24)21(26-2)13-19(16)22(17)25;1-17-14-9-11-10(2-3-13(11)16)8-12(14)15-4-6-18-7-5-15;1-6-2-3-8(9)4-7(6)5-10/h3-4,11-13,17H,5-10H2,1-2H3;3-4,9,11-13H,5-8,10H2,1-2H3;8-9H,2-7H2,1H3;2-5H,1H3/b;17-9+;;
InChIKeyKQVKYRKJLZKRLU-BXDQTXOSSA-N
XLogP12.53
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.66
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
The IUPAC name of 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one (CID 159213980) is 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one is COc1cc2c(cc1N1CCOCC1)C/C(=C\c1cc(Cl)ccc1C)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cc(Cl)ccc1C)C2=O.COc1cc2c(cc1N1CCOCC1)CCC2=O.Cc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
The InChIKey is KQVKYRKJLZKRLU-BXDQTXOSSA-N. The full InChI is InChI=1S/C22H24ClNO3.C22H22ClNO3.C14H17NO3.C8H7ClO/c2*1-14-3-4-18(23)11-15(14)9-17-10-16-12-20(24-5-7-27-8-6-24)21(26-2)13-19(16)22(17)25;1-17-14-9-11-10(2-3-13(11)16)8-12(14)15-4-6-18-7-5-15;1-6-2-3-8(9)4-7(6)5-10/h3-4,11-13,17H,5-10H2,1-2H3;3-4,9,11-13H,5-8,10H2,1-2H3;8-9H,2-7H2,1H3;2-5H,1H3/b;17-9+;;.
What are the key properties of 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one has a molecular weight of 1171.66 g/mol, XLogP of 12.53, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 159213980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).