ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate

C23H23NO5 — CID 86272186

IUPACethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C=O)c(=O)oc3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C23H23NO5/c1-4-24(5-2)17-11-12-18-20(13-17)29-23(27)19(14-25)21(18)15-7-9-16(10-8-15)22(26)28-6-3/h7-14H,4-6H2,1-3H3
InChIKeyHCXFDZUEYZDCCW-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate

ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate (PubChem CID 86272186) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
PubChem CID86272186
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nameethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C=O)c(=O)oc3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C23H23NO5/c1-4-24(5-2)17-11-12-18-20(13-17)29-23(27)19(14-25)21(18)15-7-9-16(10-8-15)22(26)28-6-3/h7-14H,4-6H2,1-3H3
InChIKeyHCXFDZUEYZDCCW-UHFFFAOYSA-N
XLogP4.30
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 163286864
[10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate
CID 71734545
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate
CID 139664093
3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 177429435
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
7-(diethylamino)-4-methyl-3-pyrimidin-2-ylchromen-2-one
CID 89333106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate?
The IUPAC name of ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate (CID 86272186) is ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate?
The canonical SMILES for ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate is CCOC(=O)c1ccc(-c2c(C=O)c(=O)oc3cc(N(CC)CC)ccc23)cc1.
What is the InChIKey of ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate?
The InChIKey is HCXFDZUEYZDCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-24(5-2)17-11-12-18-20(13-17)29-23(27)19(14-25)21(18)15-7-9-16(10-8-15)22(26)28-6-3/h7-14H,4-6H2,1-3H3.
What are the key properties of ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate?
ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate has a molecular weight of 393.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate is sourced from PubChem (CID 86272186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).