1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one

C18H15ClO5 — CID 154454524

IUPAC1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one
SMILESO=C(CCl)CC1=C(c2ccc(O)cc2O)COc2cc(O)ccc21
InChIInChI=1S/C18H15ClO5/c19-8-12(22)5-15-14-4-2-11(21)7-18(14)24-9-16(15)13-3-1-10(20)6-17(13)23/h1-4,6-7,20-21,23H,5,8-9H2
InChIKeyDTOPELLIJPLXQA-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.30
Rot. Bonds4

About 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one

1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one (PubChem CID 154454524) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one
PubChem CID154454524
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one
SMILESO=C(CCl)CC1=C(c2ccc(O)cc2O)COc2cc(O)ccc21
InChIInChI=1S/C18H15ClO5/c19-8-12(22)5-15-14-4-2-11(21)7-18(14)24-9-16(15)13-3-1-10(20)6-17(13)23/h1-4,6-7,20-21,23H,5,8-9H2
InChIKeyDTOPELLIJPLXQA-UHFFFAOYSA-N
XLogP3.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one?
The IUPAC name of 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one (CID 154454524) is 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one?
The canonical SMILES for 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one is O=C(CCl)CC1=C(c2ccc(O)cc2O)COc2cc(O)ccc21.
What is the InChIKey of 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one?
The InChIKey is DTOPELLIJPLXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c19-8-12(22)5-15-14-4-2-11(21)7-18(14)24-9-16(15)13-3-1-10(20)6-17(13)23/h1-4,6-7,20-21,23H,5,8-9H2.
What are the key properties of 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one?
1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one has a molecular weight of 346.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-chromen-4-yl]propan-2-one is sourced from PubChem (CID 154454524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).