4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one

C23H25NO6 — CID 178076124

IUPAC4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one
SMILESCOCCOc1cc(OC)c2c(c1)C(=O)CC2c1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C23H25NO6/c1-27-9-10-30-17-11-19-20(25)13-18(23(19)21(12-17)28-2)15-3-5-16(6-4-15)24-7-8-29-14-22(24)26/h3-6,11-12,18H,7-10,13-14H2,1-2H3
InChIKeyFHFCTYDAWOLJSD-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.80
Rot. Bonds7

About 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one

4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one (PubChem CID 178076124) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one
PubChem CID178076124
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one
SMILESCOCCOc1cc(OC)c2c(c1)C(=O)CC2c1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C23H25NO6/c1-27-9-10-30-17-11-19-20(25)13-18(23(19)21(12-17)28-2)15-3-5-16(6-4-15)24-7-8-29-14-22(24)26/h3-6,11-12,18H,7-10,13-14H2,1-2H3
InChIKeyFHFCTYDAWOLJSD-UHFFFAOYSA-N
XLogP2.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one?
The IUPAC name of 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one (CID 178076124) is 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one is COCCOc1cc(OC)c2c(c1)C(=O)CC2c1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one?
The InChIKey is FHFCTYDAWOLJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-27-9-10-30-17-11-19-20(25)13-18(23(19)21(12-17)28-2)15-3-5-16(6-4-15)24-7-8-29-14-22(24)26/h3-6,11-12,18H,7-10,13-14H2,1-2H3.
What are the key properties of 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one?
4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one has a molecular weight of 411.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-methoxy-5-(2-methoxyethoxy)-3-oxo-1,2-dihydroinden-1-yl]phenyl]morpholin-3-one is sourced from PubChem (CID 178076124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).