1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one

C26H25NO4 — CID 46903116

IUPAC1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one
SMILESCc1c(-c2ccc(OCCN3CCOCC3)cc2)c(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C26H25NO4/c1-18-24(26(28)31-23-11-8-19-4-2-3-5-22(19)25(18)23)20-6-9-21(10-7-20)30-17-14-27-12-15-29-16-13-27/h2-11H,12-17H2,1H3
InChIKeyRTQRVWAUTBEZTC-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.63
Rot. Bonds5

About 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one

1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one (PubChem CID 46903116) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one
PubChem CID46903116
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one
SMILESCc1c(-c2ccc(OCCN3CCOCC3)cc2)c(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C26H25NO4/c1-18-24(26(28)31-23-11-8-19-4-2-3-5-22(19)25(18)23)20-6-9-21(10-7-20)30-17-14-27-12-15-29-16-13-27/h2-11H,12-17H2,1H3
InChIKeyRTQRVWAUTBEZTC-UHFFFAOYSA-N
XLogP4.63
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one?
The IUPAC name of 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one (CID 46903116) is 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one is Cc1c(-c2ccc(OCCN3CCOCC3)cc2)c(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one?
The InChIKey is RTQRVWAUTBEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-24(26(28)31-23-11-8-19-4-2-3-5-22(19)25(18)23)20-6-9-21(10-7-20)30-17-14-27-12-15-29-16-13-27/h2-11H,12-17H2,1H3.
What are the key properties of 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one?
1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one has a molecular weight of 415.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]benzo[f]chromen-3-one is sourced from PubChem (CID 46903116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).