(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione

C24H19ClO4 — CID 98154354

IUPAC(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
SMILESCOc1cccc(C(=O)[C@H](C(C)=O)[C@@H]2c3ccccc3Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C24H19ClO4/c1-14(26)22(24(27)15-6-5-7-17(12-15)28-2)23-18-8-3-4-9-20(18)29-21-11-10-16(25)13-19(21)23/h3-13,22-23H,1-2H3/t22-,23-/m1/s1
InChIKeyMGKOJWCFINKESS-DHIUTWEWSA-N
MW406.87 g/mol
LogP5.67
Rot. Bonds5

About (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione

(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione (PubChem CID 98154354) has the molecular formula C24H19ClO4 and a molecular weight of 406.87 g/mol. Its IUPAC name is (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
PubChem CID98154354
Molecular FormulaC24H19ClO4
Molecular Weight406.87 g/mol
Exact Mass406.10
IUPAC Name(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
SMILESCOc1cccc(C(=O)[C@H](C(C)=O)[C@@H]2c3ccccc3Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C24H19ClO4/c1-14(26)22(24(27)15-6-5-7-17(12-15)28-2)23-18-8-3-4-9-20(18)29-21-11-10-16(25)13-19(21)23/h3-13,22-23H,1-2H3/t22-,23-/m1/s1
InChIKeyMGKOJWCFINKESS-DHIUTWEWSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione with MolForge

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Related Compounds

(2S)-1-(3-methoxyphenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
CID 92651926
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
CID 92651914
(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one
CID 2175959
N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
CID 669610
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
3-chloro-6-methoxy-9H-xanthen-9-ol
CID 21482902
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
CID 118723066
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione?
The IUPAC name of (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione (CID 98154354) is (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione.
What is the SMILES notation for (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione?
The canonical SMILES for (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione is COc1cccc(C(=O)[C@H](C(C)=O)[C@@H]2c3ccccc3Oc3ccc(Cl)cc32)c1.
What is the InChIKey of (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione?
The InChIKey is MGKOJWCFINKESS-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H19ClO4/c1-14(26)22(24(27)15-6-5-7-17(12-15)28-2)23-18-8-3-4-9-20(18)29-21-11-10-16(25)13-19(21)23/h3-13,22-23H,1-2H3/t22-,23-/m1/s1.
What are the key properties of (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione?
(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione has a molecular weight of 406.87 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 98154354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).