ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate

C24H24N2O5 — CID 5308894

IUPACethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C24H24N2O5/c1-3-30-24(29)26-14-12-25(13-15-26)22(27)21-20(17-10-8-16(2)9-11-17)18-6-4-5-7-19(18)23(28)31-21/h4-11H,3,12-15H2,1-2H3
InChIKeyGFVDPTUHVHHIHR-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.68
Rot. Bonds3

About ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate (PubChem CID 5308894) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
PubChem CID5308894
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C24H24N2O5/c1-3-30-24(29)26-14-12-25(13-15-26)22(27)21-20(17-10-8-16(2)9-11-17)18-6-4-5-7-19(18)23(28)31-21/h4-11H,3,12-15H2,1-2H3
InChIKeyGFVDPTUHVHHIHR-UHFFFAOYSA-N
XLogP3.68
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 2,4-dimethylbenzoate
CID 2347986
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-methylbenzoyl)benzoate
CID 2387359
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4073358
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4550282
N,N-dibutyl-1-oxo-1H-isochromene-3-carboxamide
CID 1742617
3-(morpholin-4-ylcarbonyl)-4-phenyl-1H-isochromen-1-one
CID 3243262
3-(4-Hydroxypiperidine-1-carbonyl)-4-phenylisochromen-1-one
CID 5307372
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
(2-Morpholin-4-yl-2-oxoethyl) 2-benzylbenzoate
CID 2333953
N-isopropyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4660203
3-(4-Ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
CID 5308733
3-(4-Cyclohexylpiperazine-1-carbonyl)-4-phenyl-1H-isochromen-1-one
CID 5309061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate (CID 5308894) is ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is GFVDPTUHVHHIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-30-24(29)26-14-12-25(13-15-26)22(27)21-20(17-10-8-16(2)9-11-17)18-6-4-5-7-19(18)23(28)31-21/h4-11H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 5308894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).