2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid

C18H19Cl3O3 — CID 54453629

IUPAC2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
SMILESCCCC1(CC=C(C)Cl)Cc2cc(CC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C18H19Cl3O3/c1-3-5-18(6-4-10(2)19)9-12-7-11(8-13(22)23)15(20)16(21)14(12)17(18)24/h4,7H,3,5-6,8-9H2,1-2H3,(H,22,23)
InChIKeyWWQVLBWOZMYXKD-UHFFFAOYSA-N
MW389.71 g/mol
LogP5.68
Rot. Bonds6

About 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid

2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid (PubChem CID 54453629) has the molecular formula C18H19Cl3O3 and a molecular weight of 389.71 g/mol. Its IUPAC name is 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
PubChem CID54453629
Molecular FormulaC18H19Cl3O3
Molecular Weight389.71 g/mol
Exact Mass388.04
IUPAC Name2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
SMILESCCCC1(CC=C(C)Cl)Cc2cc(CC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C18H19Cl3O3/c1-3-5-18(6-4-10(2)19)9-12-7-11(8-13(22)23)15(20)16(21)14(12)17(18)24/h4,7H,3,5-6,8-9H2,1-2H3,(H,22,23)
InChIKeyWWQVLBWOZMYXKD-UHFFFAOYSA-N
XLogP5.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.71
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid?
The IUPAC name of 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid (CID 54453629) is 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid.
What is the SMILES notation for 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid?
The canonical SMILES for 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid is CCCC1(CC=C(C)Cl)Cc2cc(CC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid?
The InChIKey is WWQVLBWOZMYXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3O3/c1-3-5-18(6-4-10(2)19)9-12-7-11(8-13(22)23)15(20)16(21)14(12)17(18)24/h4,7H,3,5-6,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid?
2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid has a molecular weight of 389.71 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid is sourced from PubChem (CID 54453629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).