(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

C12H11ClO4 — CID 129383723

IUPAC(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)[C@](O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H11ClO4/c1-16-9-10(14)12(15,11(9)17-2)7-3-5-8(13)6-4-7/h3-6,15H,1-2H3/t12-/m0/s1
InChIKeyKXKCAXNQEUUVPQ-LBPRGKRZSA-N
MW254.67 g/mol
LogP1.61
Rot. Bonds3

About (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 129383723) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID129383723
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)[C@](O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H11ClO4/c1-16-9-10(14)12(15,11(9)17-2)7-3-5-8(13)6-4-7/h3-6,15H,1-2H3/t12-/m0/s1
InChIKeyKXKCAXNQEUUVPQ-LBPRGKRZSA-N
XLogP1.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (CID 129383723) is (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is COC1=C(OC)[C@](O)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is KXKCAXNQEUUVPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-16-9-10(14)12(15,11(9)17-2)7-3-5-8(13)6-4-7/h3-6,15H,1-2H3/t12-/m0/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 254.67 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 129383723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).