ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C27H30N2O5 — CID 118710575

IUPACethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C5CCOCC5)cc4)CC3)ccc2o1
InChIInChI=1S/C27H30N2O5/c1-2-33-27(31)25-18-22-17-23(7-8-24(22)34-25)28-11-13-29(14-12-28)26(30)21-5-3-19(4-6-21)20-9-15-32-16-10-20/h3-8,17-18,20H,2,9-16H2,1H3
InChIKeyBUIMKNRWZIHCPC-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.47
Rot. Bonds5

About ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 118710575) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID118710575
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nameethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C5CCOCC5)cc4)CC3)ccc2o1
InChIInChI=1S/C27H30N2O5/c1-2-33-27(31)25-18-22-17-23(7-8-24(22)34-25)28-11-13-29(14-12-28)26(30)21-5-3-19(4-6-21)20-9-15-32-16-10-20/h3-8,17-18,20H,2,9-16H2,1H3
InChIKeyBUIMKNRWZIHCPC-UHFFFAOYSA-N
XLogP4.47
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 2467896
2-(6-Methyl-1-benzofuran-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2546081
4-(4-Methoxyphenyl)piperazinyl 3-methylbenzo[d]furan-2-yl ketone
CID 2467135
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2511362
Ethyl 3-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate;hydrochloride
CID 6603493
Tert-butyl 4-[4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 101902801
Ethyl 5-[4-(indoline-2-carbonyl)piperazin-1-yl]benzofuran-2-carboxylate
CID 118710578
methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate
CID 155545971
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 72948260
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 118101106
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118101113
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 138805922

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 118710575) is ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C5CCOCC5)cc4)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is BUIMKNRWZIHCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-33-27(31)25-18-22-17-23(7-8-24(22)34-25)28-11-13-29(14-12-28)26(30)21-5-3-19(4-6-21)20-9-15-32-16-10-20/h3-8,17-18,20H,2,9-16H2,1H3.
What are the key properties of ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(oxan-4-yl)benzoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118710575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).