2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate

C26H26ClNO4 — CID 57139840

IUPAC2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2oc3c(c(=O)c2c1)CCC3=Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO4/c1-3-28(4-2)13-14-31-26(30)19-8-12-23-22(16-19)24(29)21-11-7-18(25(21)32-23)15-17-5-9-20(27)10-6-17/h5-6,8-10,12,15-16H,3-4,7,11,13-14H2,1-2H3
InChIKeyOVYGUHOTCDGCEV-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.43
Rot. Bonds7

About 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate

2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate (PubChem CID 57139840) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate
PubChem CID57139840
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2oc3c(c(=O)c2c1)CCC3=Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO4/c1-3-28(4-2)13-14-31-26(30)19-8-12-23-22(16-19)24(29)21-11-7-18(25(21)32-23)15-17-5-9-20(27)10-6-17/h5-6,8-10,12,15-16H,3-4,7,11,13-14H2,1-2H3
InChIKeyOVYGUHOTCDGCEV-UHFFFAOYSA-N
XLogP5.43
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate (CID 57139840) is 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate is CCN(CC)CCOC(=O)c1ccc2oc3c(c(=O)c2c1)CCC3=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate?
The InChIKey is OVYGUHOTCDGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-3-28(4-2)13-14-31-26(30)19-8-12-23-22(16-19)24(29)21-11-7-18(25(21)32-23)15-17-5-9-20(27)10-6-17/h5-6,8-10,12,15-16H,3-4,7,11,13-14H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate?
2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylate is sourced from PubChem (CID 57139840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).