3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione

C21H20O4 — CID 132550834

IUPAC3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione
SMILESCOc1ccc2c(c1)[C@H](C(C(C)=O)C(C)=O)OC(c1ccccc1)=C2
InChIInChI=1S/C21H20O4/c1-13(22)20(14(2)23)21-18-12-17(24-3)10-9-16(18)11-19(25-21)15-7-5-4-6-8-15/h4-12,20-21H,1-3H3/t21-/m1/s1
InChIKeySOEBQCZZCAQVJS-OAQYLSRUSA-N
MW336.39 g/mol
LogP4.06
Rot. Bonds5

About 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione

3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione (PubChem CID 132550834) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione
PubChem CID132550834
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione
SMILESCOc1ccc2c(c1)[C@H](C(C(C)=O)C(C)=O)OC(c1ccccc1)=C2
InChIInChI=1S/C21H20O4/c1-13(22)20(14(2)23)21-18-12-17(24-3)10-9-16(18)11-19(25-21)15-7-5-4-6-8-15/h4-12,20-21H,1-3H3/t21-/m1/s1
InChIKeySOEBQCZZCAQVJS-OAQYLSRUSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione
CID 132550831
5-methoxy-2-phenylphenol;propan-2-one
CID 175099013
6-(4-methoxyphenyl)-2,4-diphenyl-2H-pyran
CID 57376774
1-hydroxy-6-methoxy-1H-indene-2-carbaldehyde
CID 121221275
methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
CID 118723066
(5-methoxy-2-phenylphenyl) carbamate
CID 121375018
2-cyclopropyl-4-methoxy-1-phenylbenzene
CID 173009156
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
(2E)-2-(7-methoxy-2-phenylchromen-4-ylidene)-1,2-diphenylethanone
CID 134868316
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
7-methoxy-2,4-diphenyl-4H-chromene
CID 10380919

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione?
The IUPAC name of 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione (CID 132550834) is 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione is COc1ccc2c(c1)[C@H](C(C(C)=O)C(C)=O)OC(c1ccccc1)=C2.
What is the InChIKey of 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione?
The InChIKey is SOEBQCZZCAQVJS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20O4/c1-13(22)20(14(2)23)21-18-12-17(24-3)10-9-16(18)11-19(25-21)15-7-5-4-6-8-15/h4-12,20-21H,1-3H3/t21-/m1/s1.
What are the key properties of 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione?
3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione has a molecular weight of 336.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-7-methoxy-3-phenyl-1H-isochromen-1-yl]pentane-2,4-dione is sourced from PubChem (CID 132550834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).