5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine

C30H42Cl2N4O5 — CID 159058059

IUPAC5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine
SMILESCC.CN1CCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1.CN1CCNCC1.O=C(O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C14H17ClN2O2.C9H7ClO3.C5H12N2.C2H6/c1-16-4-6-17(7-5-16)14(18)13-9-10-8-11(15)2-3-12(10)19-13;10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;1-7-4-2-6-3-5-7;1-2/h2-3,8,13H,4-7,9H2,1H3;1-3,8H,4H2,(H,11,12);6H,2-5H2,1H3;1-2H3
InChIKeyJYCMDPZCPLGSAJ-UHFFFAOYSA-N
MW609.60 g/mol
LogP3.69
Rot. Bonds2

About 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine

5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine (PubChem CID 159058059) has the molecular formula C30H42Cl2N4O5 and a molecular weight of 609.60 g/mol. Its IUPAC name is 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine.

Molecular Properties

Compound Name5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine
PubChem CID159058059
Molecular FormulaC30H42Cl2N4O5
Molecular Weight609.60 g/mol
Exact Mass608.25
IUPAC Name5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine
SMILESCC.CN1CCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1.CN1CCNCC1.O=C(O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C14H17ClN2O2.C9H7ClO3.C5H12N2.C2H6/c1-16-4-6-17(7-5-16)14(18)13-9-10-8-11(15)2-3-12(10)19-13;10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;1-7-4-2-6-3-5-7;1-2/h2-3,8,13H,4-7,9H2,1H3;1-3,8H,4H2,(H,11,12);6H,2-5H2,1H3;1-2H3
InChIKeyJYCMDPZCPLGSAJ-UHFFFAOYSA-N
XLogP3.69
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994462
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55455781
(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 86722810
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 167880133
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488373
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850188

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine?
The IUPAC name of 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine (CID 159058059) is 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine.
What is the SMILES notation for 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine?
The canonical SMILES for 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine is CC.CN1CCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1.CN1CCNCC1.O=C(O)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine?
The InChIKey is JYCMDPZCPLGSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2.C9H7ClO3.C5H12N2.C2H6/c1-16-4-6-17(7-5-16)14(18)13-9-10-8-11(15)2-3-12(10)19-13;10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;1-7-4-2-6-3-5-7;1-2/h2-3,8,13H,4-7,9H2,1H3;1-3,8H,4H2,(H,11,12);6H,2-5H2,1H3;1-2H3.
What are the key properties of 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine?
5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine has a molecular weight of 609.60 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine is sourced from PubChem (CID 159058059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).