[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone

C24H23ClN2O5 — CID 1222070

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H23ClN2O5/c25-18-2-4-19(5-3-18)29-15-20-6-8-22(32-20)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2
InChIKeyVLGIHPDIKKJWQT-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.20
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 1222070) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone
PubChem CID1222070
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H23ClN2O5/c25-18-2-4-19(5-3-18)29-15-20-6-8-22(32-20)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2
InChIKeyVLGIHPDIKKJWQT-UHFFFAOYSA-N
XLogP4.20
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone (CID 1222070) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is VLGIHPDIKKJWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c25-18-2-4-19(5-3-18)29-15-20-6-8-22(32-20)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 454.91 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 1222070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).