(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one

C15H11ClO2 — CID 129404479

IUPAC(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one
SMILESO=C1Cc2ccc(Cl)cc2[C@H](c2ccccc2)O1
InChIInChI=1S/C15H11ClO2/c16-12-7-6-11-8-14(17)18-15(13(11)9-12)10-4-2-1-3-5-10/h1-7,9,15H,8H2/t15-/m0/s1
InChIKeyFKCTUVAFEHPFRY-HNNXBMFYSA-N
MW258.70 g/mol
LogP3.53
Rot. Bonds1

About (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one

(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one (PubChem CID 129404479) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one
PubChem CID129404479
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one
SMILESO=C1Cc2ccc(Cl)cc2[C@H](c2ccccc2)O1
InChIInChI=1S/C15H11ClO2/c16-12-7-6-11-8-14(17)18-15(13(11)9-12)10-4-2-1-3-5-10/h1-7,9,15H,8H2/t15-/m0/s1
InChIKeyFKCTUVAFEHPFRY-HNNXBMFYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 59025478
2-phenyl-1,3-dioxane-4,6-dione;silane
CID 157111906
6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one
CID 10070365
(3S)-5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 877373
5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 2876746
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
2-(2,4-dichlorophenyl)-3-phenyloxirane
CID 86087520
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
CID 154101048
(2S)-7-hydroxy-2-phenyl-4H-chromen-3-one
CID 70979390

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one?
The IUPAC name of (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one (CID 129404479) is (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one.
What is the SMILES notation for (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one?
The canonical SMILES for (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one is O=C1Cc2ccc(Cl)cc2[C@H](c2ccccc2)O1.
What is the InChIKey of (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one?
The InChIKey is FKCTUVAFEHPFRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H11ClO2/c16-12-7-6-11-8-14(17)18-15(13(11)9-12)10-4-2-1-3-5-10/h1-7,9,15H,8H2/t15-/m0/s1.
What are the key properties of (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one?
(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one has a molecular weight of 258.70 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 129404479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).