3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one

C14H10Cl2O4 — CID 102407221

IUPAC3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one
SMILESCC(O)(CCl)c1oc2c(c1Cl)c(=O)oc1ccccc12
InChIInChI=1S/C14H10Cl2O4/c1-14(18,6-15)12-10(16)9-11(20-12)7-4-2-3-5-8(7)19-13(9)17/h2-5,18H,6H2,1H3
InChIKeyVKSHLENMPVJDDS-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one

3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one (PubChem CID 102407221) has the molecular formula C14H10Cl2O4 and a molecular weight of 313.14 g/mol. Its IUPAC name is 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one
PubChem CID102407221
Molecular FormulaC14H10Cl2O4
Molecular Weight313.14 g/mol
Exact Mass312.00
IUPAC Name3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one
SMILESCC(O)(CCl)c1oc2c(c1Cl)c(=O)oc1ccccc12
InChIInChI=1S/C14H10Cl2O4/c1-14(18,6-15)12-10(16)9-11(20-12)7-4-2-3-5-8(7)19-13(9)17/h2-5,18H,6H2,1H3
InChIKeyVKSHLENMPVJDDS-UHFFFAOYSA-N
XLogP3.64
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one?
The IUPAC name of 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one (CID 102407221) is 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one is CC(O)(CCl)c1oc2c(c1Cl)c(=O)oc1ccccc12.
What is the InChIKey of 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one?
The InChIKey is VKSHLENMPVJDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O4/c1-14(18,6-15)12-10(16)9-11(20-12)7-4-2-3-5-8(7)19-13(9)17/h2-5,18H,6H2,1H3.
What are the key properties of 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one?
3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one has a molecular weight of 313.14 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-chloro-2-hydroxypropan-2-yl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 102407221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).