4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one

C18H17ClO3 — CID 24778125

IUPAC4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1Cl)CC(CCOc1ccccc1)C2=O
InChIInChI=1S/C18H17ClO3/c1-21-16-8-7-14-15(17(16)19)11-12(18(14)20)9-10-22-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3
InChIKeyXTOYFZVDFAKNOT-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.17
Rot. Bonds5

About 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one

4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one (PubChem CID 24778125) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one
PubChem CID24778125
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1Cl)CC(CCOc1ccccc1)C2=O
InChIInChI=1S/C18H17ClO3/c1-21-16-8-7-14-15(17(16)19)11-12(18(14)20)9-10-22-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3
InChIKeyXTOYFZVDFAKNOT-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-4-(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-indan-5-yloxymethyl)-benzoic acid
CID 11654949
4-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]butanoic acid
CID 12761154
5-Chloro-6-methoxy-1-indanone
CID 10921476
4-Chloro-5-methoxy-2,3-dihydro-1H-inden-1-one
CID 24778124
(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one (3m)
CID 134612050
(E)-2-(3-Chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
CID 20638651
2-(2-chlorobenzoyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
CID 46186849
(1-Oxo-2-ethyl-3-phenyl-6,7-dichloro-5-indanyloxy)acetic acid
CID 12395614
2-Ethyl-4,5-dichloro-6-methoxyindan-1,3-dione
CID 21516783
9H-Fluoren-9-one, 2,7-diethoxy-
CID 4091256
Acetic acid, 2,2'-((3,6-dichloro-9-oxo-9H-fluorene-2,7-diyl)bis(oxy))bis-, dipropyl ester
CID 3078949
2-[(6,7-Dichloro-1-oxo-3-phenyl-2-propan-2-yl-2,3-dihydroinden-5-yl)oxy]acetic acid
CID 12395615

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one (CID 24778125) is 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one is COc1ccc2c(c1Cl)CC(CCOc1ccccc1)C2=O.
What is the InChIKey of 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one?
The InChIKey is XTOYFZVDFAKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-21-16-8-7-14-15(17(16)19)11-12(18(14)20)9-10-22-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3.
What are the key properties of 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one?
4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one has a molecular weight of 316.78 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-2-(2-phenoxyethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 24778125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).