(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate

C16H9Cl3O3 — CID 2725929

IUPAC(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H9Cl3O3/c17-11-1-3-14-9(6-11)5-10(8-21-14)16(20)22-15-4-2-12(18)7-13(15)19/h1-7H,8H2
InChIKeyGNJABUKIIPBUFU-UHFFFAOYSA-N
MW355.60 g/mol
LogP5.03
Rot. Bonds2

About (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate

(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate (PubChem CID 2725929) has the molecular formula C16H9Cl3O3 and a molecular weight of 355.60 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate
PubChem CID2725929
Molecular FormulaC16H9Cl3O3
Molecular Weight355.60 g/mol
Exact Mass353.96
IUPAC Name(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H9Cl3O3/c17-11-1-3-14-9(6-11)5-10(8-21-14)16(20)22-15-4-2-12(18)7-13(15)19/h1-7H,8H2
InChIKeyGNJABUKIIPBUFU-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate (CID 2725929) is (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate is O=C(Oc1ccc(Cl)cc1Cl)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is GNJABUKIIPBUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3O3/c17-11-1-3-14-9(6-11)5-10(8-21-14)16(20)22-15-4-2-12(18)7-13(15)19/h1-7H,8H2.
What are the key properties of (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate?
(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 355.60 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 2725929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).