(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate

C23H24N2O5 — CID 27146435

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCCc1ccc2c(COC(=O)c3ccccc3NC(=O)NC(C)C)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O5/c1-4-15-9-10-17-16(12-21(26)30-20(17)11-15)13-29-22(27)18-7-5-6-8-19(18)25-23(28)24-14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,24,25,28)
InChIKeyQHAAXGIPAQGJHD-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.24
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate

(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 27146435) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID27146435
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCCc1ccc2c(COC(=O)c3ccccc3NC(=O)NC(C)C)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O5/c1-4-15-9-10-17-16(12-21(26)30-20(17)11-15)13-29-22(27)18-7-5-6-8-19(18)25-23(28)24-14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,24,25,28)
InChIKeyQHAAXGIPAQGJHD-UHFFFAOYSA-N
XLogP4.24
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 7740586
(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
CID 9347721
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
CID 7985274

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate (CID 27146435) is (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate is CCc1ccc2c(COC(=O)c3ccccc3NC(=O)NC(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is QHAAXGIPAQGJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-15-9-10-17-16(12-21(26)30-20(17)11-15)13-29-22(27)18-7-5-6-8-19(18)25-23(28)24-14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,24,25,28).
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 408.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 27146435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).