(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate

C23H25NO4 — CID 3880003

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C23H25NO4/c1-5-24(6-2)19-10-8-17(9-11-19)23(26)27-14-18-13-21(25)28-22-16(4)15(3)7-12-20(18)22/h7-13H,5-6,14H2,1-4H3
InChIKeyVFIHQIIVBIMUAC-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.61
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate (PubChem CID 3880003) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
PubChem CID3880003
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C23H25NO4/c1-5-24(6-2)19-10-8-17(9-11-19)23(26)27-14-18-13-21(25)28-22-16(4)15(3)7-12-20(18)22/h7-13H,5-6,14H2,1-4H3
InChIKeyVFIHQIIVBIMUAC-UHFFFAOYSA-N
XLogP4.61
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.61
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848426
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate (CID 3880003) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate?
The InChIKey is VFIHQIIVBIMUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-24(6-2)19-10-8-17(9-11-19)23(26)27-14-18-13-21(25)28-22-16(4)15(3)7-12-20(18)22/h7-13H,5-6,14H2,1-4H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate has a molecular weight of 379.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate is sourced from PubChem (CID 3880003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).