1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone

C14H11ClO4 — CID 161260631

IUPAC1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone
SMILESO=C(CO)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c2occc2c1
InChIInChI=1S/C14H11ClO4/c15-11-4-8(3-7-1-2-19-14(7)11)13(18)10-5-9(10)12(17)6-16/h1-4,9-10,16H,5-6H2/t9-,10-/m0/s1
InChIKeyVCMQIRKBEYBLMH-UWVGGRQHSA-N
MW278.69 g/mol
LogP2.47
Rot. Bonds4

About 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone

1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone (PubChem CID 161260631) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone
PubChem CID161260631
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone
SMILESO=C(CO)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c2occc2c1
InChIInChI=1S/C14H11ClO4/c15-11-4-8(3-7-1-2-19-14(7)11)13(18)10-5-9(10)12(17)6-16/h1-4,9-10,16H,5-6H2/t9-,10-/m0/s1
InChIKeyVCMQIRKBEYBLMH-UWVGGRQHSA-N
XLogP2.47
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone (CID 161260631) is 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone is O=C(CO)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c2occc2c1.
What is the InChIKey of 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone?
The InChIKey is VCMQIRKBEYBLMH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H11ClO4/c15-11-4-8(3-7-1-2-19-14(7)11)13(18)10-5-9(10)12(17)6-16/h1-4,9-10,16H,5-6H2/t9-,10-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone?
1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone has a molecular weight of 278.69 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(7-chloro-1-benzofuran-5-carbonyl)cyclopropyl]-2-hydroxyethanone is sourced from PubChem (CID 161260631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).