(E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one

C17H21ClO — CID 18696673

IUPAC(E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)c2c(c(C)c1Cl)CC(C)(C)C2
InChIInChI=1S/C17H21ClO/c1-10(19)6-7-13-11(2)14-8-17(4,5)9-15(14)12(3)16(13)18/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyJWJYPRDSWJFBEG-VOTSOKGWSA-N
MW276.81 g/mol
LogP4.68
Rot. Bonds2

About (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one

(E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one (PubChem CID 18696673) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one
PubChem CID18696673
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name(E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)c2c(c(C)c1Cl)CC(C)(C)C2
InChIInChI=1S/C17H21ClO/c1-10(19)6-7-13-11(2)14-8-17(4,5)9-15(14)12(3)16(13)18/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyJWJYPRDSWJFBEG-VOTSOKGWSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one (CID 18696673) is (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one is CC(=O)/C=C/c1c(C)c2c(c(C)c1Cl)CC(C)(C)C2.
What is the InChIKey of (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
The InChIKey is JWJYPRDSWJFBEG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21ClO/c1-10(19)6-7-13-11(2)14-8-17(4,5)9-15(14)12(3)16(13)18/h6-7H,8-9H2,1-5H3/b7-6+.
What are the key properties of (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
(E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one has a molecular weight of 276.81 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-chloro-2,2,4,7-tetramethyl-1,3-dihydroinden-5-yl)but-3-en-2-one is sourced from PubChem (CID 18696673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).