1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one

C17H16Cl2O2 — CID 749615

IUPAC1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one
SMILESC[C@@H]1C[C@H]1c1ccc(CCC(=O)c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H16Cl2O2/c1-10-8-13(10)17-7-4-12(21-17)3-6-16(20)14-9-11(18)2-5-15(14)19/h2,4-5,7,9-10,13H,3,6,8H2,1H3/t10-,13-/m1/s1
InChIKeyVOZACEDDTSBWOU-ZWNOBZJWSA-N
MW323.22 g/mol
LogP5.53
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one

1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one (PubChem CID 749615) has the molecular formula C17H16Cl2O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one
PubChem CID749615
Molecular FormulaC17H16Cl2O2
Molecular Weight323.22 g/mol
Exact Mass322.05
IUPAC Name1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one
SMILESC[C@@H]1C[C@H]1c1ccc(CCC(=O)c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H16Cl2O2/c1-10-8-13(10)17-7-4-12(21-17)3-6-16(20)14-9-11(18)2-5-15(14)19/h2,4-5,7,9-10,13H,3,6,8H2,1H3/t10-,13-/m1/s1
InChIKeyVOZACEDDTSBWOU-ZWNOBZJWSA-N
XLogP5.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.22
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one (CID 749615) is 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one is C[C@@H]1C[C@H]1c1ccc(CCC(=O)c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
The InChIKey is VOZACEDDTSBWOU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H16Cl2O2/c1-10-8-13(10)17-7-4-12(21-17)3-6-16(20)14-9-11(18)2-5-15(14)19/h2,4-5,7,9-10,13H,3,6,8H2,1H3/t10-,13-/m1/s1.
What are the key properties of 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one?
1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one has a molecular weight of 323.22 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propan-1-one is sourced from PubChem (CID 749615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).