8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C17H18ClNO4 — CID 5389288

IUPAC8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2
InChIInChI=1S/C17H18ClNO4/c18-14-8-12-10-2-1-3-11(10)17(21)23-16(12)13(15(14)20)9-19-4-6-22-7-5-19/h8,20H,1-7,9H2
InChIKeyFNHDCMLVRBZQCW-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.47
Rot. Bonds2

About 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 5389288) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID5389288
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2
InChIInChI=1S/C17H18ClNO4/c18-14-8-12-10-2-1-3-11(10)17(21)23-16(12)13(15(14)20)9-19-4-6-22-7-5-19/h8,20H,1-7,9H2
InChIKeyFNHDCMLVRBZQCW-UHFFFAOYSA-N
XLogP2.47
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 5389288) is 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2.
What is the InChIKey of 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is FNHDCMLVRBZQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c18-14-8-12-10-2-1-3-11(10)17(21)23-16(12)13(15(14)20)9-19-4-6-22-7-5-19/h8,20H,1-7,9H2.
What are the key properties of 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 335.79 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 5389288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).