1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone

C24H25ClN2O3 — CID 174727624

IUPAC1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone
SMILESCc1c(Cl)cccc1N1CCN(C(=O)Cc2coc3cc4c(cc23)CCCO4)CC1
InChIInChI=1S/C24H25ClN2O3/c1-16-20(25)5-2-6-21(16)26-7-9-27(10-8-26)24(28)13-18-15-30-23-14-22-17(12-19(18)23)4-3-11-29-22/h2,5-6,12,14-15H,3-4,7-11,13H2,1H3
InChIKeyOTIAHLGSKYBMHY-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.61
Rot. Bonds3

About 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone (PubChem CID 174727624) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone
PubChem CID174727624
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone
SMILESCc1c(Cl)cccc1N1CCN(C(=O)Cc2coc3cc4c(cc23)CCCO4)CC1
InChIInChI=1S/C24H25ClN2O3/c1-16-20(25)5-2-6-21(16)26-7-9-27(10-8-26)24(28)13-18-15-30-23-14-22-17(12-19(18)23)4-3-11-29-22/h2,5-6,12,14-15H,3-4,7-11,13H2,1H3
InChIKeyOTIAHLGSKYBMHY-UHFFFAOYSA-N
XLogP4.61
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone (CID 174727624) is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone is Cc1c(Cl)cccc1N1CCN(C(=O)Cc2coc3cc4c(cc23)CCCO4)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone?
The InChIKey is OTIAHLGSKYBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-16-20(25)5-2-6-21(16)26-7-9-27(10-8-26)24(28)13-18-15-30-23-14-22-17(12-19(18)23)4-3-11-29-22/h2,5-6,12,14-15H,3-4,7-11,13H2,1H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone?
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone has a molecular weight of 424.93 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone is sourced from PubChem (CID 174727624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).