8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C29H25NO5 — CID 44552830

IUPAC8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN(C)C)c3)c(-c3ccccc3)c12
InChIInChI=1S/C29H25NO5/c1-18-16-24(31)35-28-22(18)12-13-23-26(28)25(19-8-5-4-6-9-19)29(34-23)27(32)20-10-7-11-21(17-20)33-15-14-30(2)3/h4-13,16-17H,14-15H2,1-3H3
InChIKeyZLIDGLUMLZRHIN-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.69
Rot. Bonds7

About 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44552830) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID44552830
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN(C)C)c3)c(-c3ccccc3)c12
InChIInChI=1S/C29H25NO5/c1-18-16-24(31)35-28-22(18)12-13-23-26(28)25(19-8-5-4-6-9-19)29(34-23)27(32)20-10-7-11-21(17-20)33-15-14-30(2)3/h4-13,16-17H,14-15H2,1-3H3
InChIKeyZLIDGLUMLZRHIN-UHFFFAOYSA-N
XLogP5.69
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
8-(3-decoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008457
8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599241
4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
CID 44600371
4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
CID 44600368
8-[4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;8-[4-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 160722579
8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44599086
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
CID 44554728
9-(3-bromophenyl)-4-methyl-8-(3-pentoxybenzoyl)furo[2,3-h]chromen-2-one
CID 58008437
8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008436

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 44552830) is 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN(C)C)c3)c(-c3ccccc3)c12.
What is the InChIKey of 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is ZLIDGLUMLZRHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-18-16-24(31)35-28-22(18)12-13-23-26(28)25(19-8-5-4-6-9-19)29(34-23)27(32)20-10-7-11-21(17-20)33-15-14-30(2)3/h4-13,16-17H,14-15H2,1-3H3.
What are the key properties of 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 467.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44552830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).