2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one

C23H21NO4 — CID 164608642

IUPAC2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one
SMILESCCN(CC)c1oc2ccccc2c(=O)c1Cc1cccc2ccc(=O)oc12
InChIInChI=1S/C23H21NO4/c1-3-24(4-2)23-18(21(26)17-10-5-6-11-19(17)27-23)14-16-9-7-8-15-12-13-20(25)28-22(15)16/h5-13H,3-4,14H2,1-2H3
InChIKeyKKKAZXUEMZSBDG-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.34
Rot. Bonds5

About 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one

2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one (PubChem CID 164608642) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one
PubChem CID164608642
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one
SMILESCCN(CC)c1oc2ccccc2c(=O)c1Cc1cccc2ccc(=O)oc12
InChIInChI=1S/C23H21NO4/c1-3-24(4-2)23-18(21(26)17-10-5-6-11-19(17)27-23)14-16-9-7-8-15-12-13-20(25)28-22(15)16/h5-13H,3-4,14H2,1-2H3
InChIKeyKKKAZXUEMZSBDG-UHFFFAOYSA-N
XLogP4.34
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15075530
propane;xanthen-9-one
CID 90876458
8-(dibutylamino)chromen-2-one
CID 170160199
2-(2-ethyl-4-oxochromen-3-yl)acetic acid
CID 19096361
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
1-[2-(diethylamino)-1-benzofuran-3-yl]ethanol
CID 139831385
1-benzylxanthen-9-one
CID 18759523
3-ethyl-4-oxochromene-2-carboxamide
CID 151195222
7-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,9,12,15,17,19,21-decaen-6-one
CID 101416325
3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
CID 146674933
3,4-diethylchromen-2-one
CID 11680028
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one?
The IUPAC name of 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one (CID 164608642) is 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one.
What is the SMILES notation for 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one?
The canonical SMILES for 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one is CCN(CC)c1oc2ccccc2c(=O)c1Cc1cccc2ccc(=O)oc12.
What is the InChIKey of 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one?
The InChIKey is KKKAZXUEMZSBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-3-24(4-2)23-18(21(26)17-10-5-6-11-19(17)27-23)14-16-9-7-8-15-12-13-20(25)28-22(15)16/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one?
2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one has a molecular weight of 375.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-[(2-oxochromen-8-yl)methyl]chromen-4-one is sourced from PubChem (CID 164608642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).