ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate

C21H24N2O7 — CID 42227317

IUPACethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1
InChIInChI=1S/C21H24N2O7/c1-3-28-21(26)23-9-7-22(8-10-23)20(25)18-12-17(24)19(14-30-18)29-13-15-5-4-6-16(11-15)27-2/h4-6,11-12,14H,3,7-10,13H2,1-2H3
InChIKeyPOHZISJOZTZDOY-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42227317) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
PubChem CID42227317
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1
InChIInChI=1S/C21H24N2O7/c1-3-28-21(26)23-9-7-22(8-10-23)20(25)18-12-17(24)19(14-30-18)29-13-15-5-4-6-16(11-15)27-2/h4-6,11-12,14H,3,7-10,13H2,1-2H3
InChIKeyPOHZISJOZTZDOY-UHFFFAOYSA-N
XLogP2.14
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]amino]piperidine-1-carboxylate
CID 42317305
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
5-[(3-methoxyphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-oxopyran-2-carboxamide
CID 42227339
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103450
N-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carboxamide
CID 42317193
5-[(3-methoxyphenyl)methoxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxopyran-2-carboxamide
CID 42317250
2-(4-acetylpiperazine-1-carbonyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 42227134
5-ethoxy-N-[(3-methoxyphenyl)methyl]-4-oxopyran-2-carboxamide
CID 30860274
4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46103448
2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103447
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
ethyl 4-[2-[(3-bromophenyl)methoxy]benzoyl]piperazine-1-carboxylate
CID 30687965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate (CID 42227317) is ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1.
What is the InChIKey of ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is POHZISJOZTZDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-3-28-21(26)23-9-7-22(8-10-23)20(25)18-12-17(24)19(14-30-18)29-13-15-5-4-6-16(11-15)27-2/h4-6,11-12,14H,3,7-10,13H2,1-2H3.
What are the key properties of ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42227317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).