ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate

C27H29Br2NO6 — CID 19661901

IUPACethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)oc2cc(Br)c(OC)c(Br)c12
InChIInChI=1S/C27H29Br2NO6/c1-4-34-25(31)22-20(36-19-15-18(28)24(33-3)23(29)21(19)22)16-30-13-11-27(12-14-30,26(32)35-5-2)17-9-7-6-8-10-17/h6-10,15H,4-5,11-14,16H2,1-3H3
InChIKeyDJERURJCUAPVQT-UHFFFAOYSA-N
MW623.34 g/mol
LogP6.24
Rot. Bonds8

About ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 19661901) has the molecular formula C27H29Br2NO6 and a molecular weight of 623.34 g/mol. Its IUPAC name is ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate
PubChem CID19661901
Molecular FormulaC27H29Br2NO6
Molecular Weight623.34 g/mol
Exact Mass621.04
IUPAC Nameethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)oc2cc(Br)c(OC)c(Br)c12
InChIInChI=1S/C27H29Br2NO6/c1-4-34-25(31)22-20(36-19-15-18(28)24(33-3)23(29)21(19)22)16-30-13-11-27(12-14-30,26(32)35-5-2)17-9-7-6-8-10-17/h6-10,15H,4-5,11-14,16H2,1-3H3
InChIKeyDJERURJCUAPVQT-UHFFFAOYSA-N
XLogP6.24
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.34
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate (CID 19661901) is ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)c1c(CN2CCC(C(=O)OCC)(c3ccccc3)CC2)oc2cc(Br)c(OC)c(Br)c12.
What is the InChIKey of ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is DJERURJCUAPVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Br2NO6/c1-4-34-25(31)22-20(36-19-15-18(28)24(33-3)23(29)21(19)22)16-30-13-11-27(12-14-30,26(32)35-5-2)17-9-7-6-8-10-17/h6-10,15H,4-5,11-14,16H2,1-3H3.
What are the key properties of ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 623.34 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 19661901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).