7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one

C24H25NO4 — CID 8806120

IUPAC7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCCCCCC1
InChIInChI=1S/C24H25NO4/c26-23(25-13-7-2-1-3-8-14-25)17-28-19-11-12-20-21(18-9-5-4-6-10-18)16-24(27)29-22(20)15-19/h4-6,9-12,15-16H,1-3,7-8,13-14,17H2
InChIKeyIQIJNFSGHCGMTC-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.63
Rot. Bonds4

About 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one

7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one (PubChem CID 8806120) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
PubChem CID8806120
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCCCCCC1
InChIInChI=1S/C24H25NO4/c26-23(25-13-7-2-1-3-8-14-25)17-28-19-11-12-20-21(18-9-5-4-6-10-18)16-24(27)29-22(20)15-19/h4-6,9-12,15-16H,1-3,7-8,13-14,17H2
InChIKeyIQIJNFSGHCGMTC-UHFFFAOYSA-N
XLogP4.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
(2S)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxamide
CID 39377528
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
N-(1,3-dioxoisoindol-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 155543658
7-[(2E)-2-hydroxyimino-2-phenylethoxy]-4-phenylchromen-2-one
CID 6371350
7-[(2E)-2-hydroxyiminopropoxy]-4-phenylchromen-2-one
CID 5416833
7-ethoxy-4-phenylchromen-2-one
CID 678937
4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 3337153
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134

Frequently Asked Questions

What is the IUPAC name of 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
The IUPAC name of 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one (CID 8806120) is 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
The canonical SMILES for 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCCCCCC1.
What is the InChIKey of 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
The InChIKey is IQIJNFSGHCGMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c26-23(25-13-7-2-1-3-8-14-25)17-28-19-11-12-20-21(18-9-5-4-6-10-18)16-24(27)29-22(20)15-19/h4-6,9-12,15-16H,1-3,7-8,13-14,17H2.
What are the key properties of 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one has a molecular weight of 391.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 8806120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).