[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone

C30H30ClN3O3 — CID 127051131

IUPAC[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)oc2c1
InChIInChI=1S/C30H30ClN3O3/c1-3-32(4-2)24-14-11-22-19-28(37-27(22)20-24)29(35)21-9-12-23(13-10-21)33-15-17-34(18-16-33)30(36)25-7-5-6-8-26(25)31/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyFHTMNSPDMZZHHX-UHFFFAOYSA-N
MW516.04 g/mol
LogP6.13
Rot. Bonds7

About [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone

[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone (PubChem CID 127051131) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
PubChem CID127051131
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC Name[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)oc2c1
InChIInChI=1S/C30H30ClN3O3/c1-3-32(4-2)24-14-11-22-19-28(37-27(22)20-24)29(35)21-9-12-23(13-10-21)33-15-17-34(18-16-33)30(36)25-7-5-6-8-26(25)31/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyFHTMNSPDMZZHHX-UHFFFAOYSA-N
XLogP6.13
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone (CID 127051131) is [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)oc2c1.
What is the InChIKey of [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The InChIKey is FHTMNSPDMZZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-3-32(4-2)24-14-11-22-19-28(37-27(22)20-24)29(35)21-9-12-23(13-10-21)33-15-17-34(18-16-33)30(36)25-7-5-6-8-26(25)31/h5-14,19-20H,3-4,15-18H2,1-2H3.
What are the key properties of [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
[4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone has a molecular weight of 516.04 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chlorobenzoyl)piperazin-1-yl]phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 127051131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).