4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one

C25H28ClNO2 — CID 46231337

IUPAC4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one
SMILESCC1=C(CCCC(=O)N2CCOCC2)c2cc(Cl)ccc2C1Cc1ccccc1
InChIInChI=1S/C25H28ClNO2/c1-18-21(8-5-9-25(28)27-12-14-29-15-13-27)24-17-20(26)10-11-22(24)23(18)16-19-6-3-2-4-7-19/h2-4,6-7,10-11,17,23H,5,8-9,12-16H2,1H3
InChIKeyPFFHGIBQZZIRIQ-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.48
Rot. Bonds6

About 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one

4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one (PubChem CID 46231337) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one
PubChem CID46231337
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one
SMILESCC1=C(CCCC(=O)N2CCOCC2)c2cc(Cl)ccc2C1Cc1ccccc1
InChIInChI=1S/C25H28ClNO2/c1-18-21(8-5-9-25(28)27-12-14-29-15-13-27)24-17-20(26)10-11-22(24)23(18)16-19-6-3-2-4-7-19/h2-4,6-7,10-11,17,23H,5,8-9,12-16H2,1H3
InChIKeyPFFHGIBQZZIRIQ-UHFFFAOYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one (CID 46231337) is 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one is CC1=C(CCCC(=O)N2CCOCC2)c2cc(Cl)ccc2C1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one?
The InChIKey is PFFHGIBQZZIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-18-21(8-5-9-25(28)27-12-14-29-15-13-27)24-17-20(26)10-11-22(24)23(18)16-19-6-3-2-4-7-19/h2-4,6-7,10-11,17,23H,5,8-9,12-16H2,1H3.
What are the key properties of 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one?
4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one has a molecular weight of 409.96 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-6-chloro-2-methyl-3H-inden-1-yl)-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 46231337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).