3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C23H25ClN2O3 — CID 55914109

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1C=CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C23H25ClN2O3/c1-28-21-6-4-20(24)15-18(21)3-7-23(27)26-11-9-25(10-12-26)16-17-2-5-22-19(14-17)8-13-29-22/h2-7,14-15H,8-13,16H2,1H3
InChIKeyVDPLWSFQTITQFS-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.64
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one

3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55914109) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55914109
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1C=CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C23H25ClN2O3/c1-28-21-6-4-20(24)15-18(21)3-7-23(27)26-11-9-25(10-12-26)16-17-2-5-22-19(14-17)8-13-29-22/h2-7,14-15H,8-13,16H2,1H3
InChIKeyVDPLWSFQTITQFS-UHFFFAOYSA-N
XLogP3.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31725733
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 8968322
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 94589862
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
N-(5-chloro-2-methylphenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126526
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 55914109) is 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(Cl)cc1C=CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VDPLWSFQTITQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-28-21-6-4-20(24)15-18(21)3-7-23(27)26-11-9-25(10-12-26)16-17-2-5-22-19(14-17)8-13-29-22/h2-7,14-15H,8-13,16H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 412.92 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55914109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).