(6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate

C22H19ClO4 — CID 2282723

IUPAC(6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate
SMILESO=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1
InChIInChI=1S/C22H19ClO4/c23-18-11-17-16(14-7-3-1-4-8-14)12-21(24)26-19(17)13-20(18)27-22(25)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2
InChIKeyNYSYYGNNPNJDSB-UHFFFAOYSA-N
MW382.84 g/mol
LogP5.60
Rot. Bonds3

About (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate

(6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate (PubChem CID 2282723) has the molecular formula C22H19ClO4 and a molecular weight of 382.84 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate
PubChem CID2282723
Molecular FormulaC22H19ClO4
Molecular Weight382.84 g/mol
Exact Mass382.10
IUPAC Name(6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate
SMILESO=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1
InChIInChI=1S/C22H19ClO4/c23-18-11-17-16(14-7-3-1-4-8-14)12-21(24)26-19(17)13-20(18)27-22(25)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2
InChIKeyNYSYYGNNPNJDSB-UHFFFAOYSA-N
XLogP5.60
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.84
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate?
The IUPAC name of (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate (CID 2282723) is (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate.
What is the SMILES notation for (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate?
The canonical SMILES for (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate is O=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1.
What is the InChIKey of (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate?
The InChIKey is NYSYYGNNPNJDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO4/c23-18-11-17-16(14-7-3-1-4-8-14)12-21(24)26-19(17)13-20(18)27-22(25)15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2.
What are the key properties of (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate?
(6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate has a molecular weight of 382.84 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-phenylchromen-7-yl) cyclohexanecarboxylate is sourced from PubChem (CID 2282723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).