ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate

C22H16Cl2O5 — CID 70676101

IUPACethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate
SMILESCCOC(=O)C1=CCC2(C(=O)c3ccccc3)C(=O)Oc3c(Cl)cc(Cl)cc3C12
InChIInChI=1S/C22H16Cl2O5/c1-2-28-20(26)14-8-9-22(19(25)12-6-4-3-5-7-12)17(14)15-10-13(23)11-16(24)18(15)29-21(22)27/h3-8,10-11,17H,2,9H2,1H3
InChIKeyPOMMJGVOQOZFJT-UHFFFAOYSA-N
MW431.27 g/mol
LogP4.76
Rot. Bonds4

About ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate

ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate (PubChem CID 70676101) has the molecular formula C22H16Cl2O5 and a molecular weight of 431.27 g/mol. Its IUPAC name is ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate
PubChem CID70676101
Molecular FormulaC22H16Cl2O5
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Nameethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate
SMILESCCOC(=O)C1=CCC2(C(=O)c3ccccc3)C(=O)Oc3c(Cl)cc(Cl)cc3C12
InChIInChI=1S/C22H16Cl2O5/c1-2-28-20(26)14-8-9-22(19(25)12-6-4-3-5-7-12)17(14)15-10-13(23)11-16(24)18(15)29-21(22)27/h3-8,10-11,17H,2,9H2,1H3
InChIKeyPOMMJGVOQOZFJT-UHFFFAOYSA-N
XLogP4.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate?
The IUPAC name of ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate (CID 70676101) is ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate.
What is the SMILES notation for ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate?
The canonical SMILES for ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate is CCOC(=O)C1=CCC2(C(=O)c3ccccc3)C(=O)Oc3c(Cl)cc(Cl)cc3C12.
What is the InChIKey of ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate?
The InChIKey is POMMJGVOQOZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O5/c1-2-28-20(26)14-8-9-22(19(25)12-6-4-3-5-7-12)17(14)15-10-13(23)11-16(24)18(15)29-21(22)27/h3-8,10-11,17H,2,9H2,1H3.
What are the key properties of ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate?
ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate has a molecular weight of 431.27 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3a-benzoyl-6,8-dichloro-4-oxo-3,9b-dihydrocyclopenta[c]chromene-1-carboxylate is sourced from PubChem (CID 70676101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).