2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one

C17H15ClO4 — CID 174585226

IUPAC2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one
SMILESCc1c(O)c(C)c2c(c1O)C(=O)CC(Cl)(c1ccccc1)O2
InChIInChI=1S/C17H15ClO4/c1-9-14(20)10(2)16-13(15(9)21)12(19)8-17(18,22-16)11-6-4-3-5-7-11/h3-7,20-21H,8H2,1-2H3
InChIKeyBYTPMUXMMRLMOF-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.77
Rot. Bonds1

About 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one

2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one (PubChem CID 174585226) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one
PubChem CID174585226
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one
SMILESCc1c(O)c(C)c2c(c1O)C(=O)CC(Cl)(c1ccccc1)O2
InChIInChI=1S/C17H15ClO4/c1-9-14(20)10(2)16-13(15(9)21)12(19)8-17(18,22-16)11-6-4-3-5-7-11/h3-7,20-21H,8H2,1-2H3
InChIKeyBYTPMUXMMRLMOF-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one?
The IUPAC name of 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one (CID 174585226) is 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one.
What is the SMILES notation for 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one?
The canonical SMILES for 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one is Cc1c(O)c(C)c2c(c1O)C(=O)CC(Cl)(c1ccccc1)O2.
What is the InChIKey of 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one?
The InChIKey is BYTPMUXMMRLMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-9-14(20)10(2)16-13(15(9)21)12(19)8-17(18,22-16)11-6-4-3-5-7-11/h3-7,20-21H,8H2,1-2H3.
What are the key properties of 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one?
2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one has a molecular weight of 318.76 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one is sourced from PubChem (CID 174585226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).