2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione

C25H29ClFN3O3 — CID 130431320

IUPAC2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CC(F)CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H29ClFN3O3/c1-3-17-14-21(26)23(33-2)22(15-17)29-12-10-28(11-13-29)16-18(27)8-9-30-24(31)19-6-4-5-7-20(19)25(30)32/h4-7,14-15,18H,3,8-13,16H2,1-2H3
InChIKeyZSPDJQKWRLJCMK-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.06
Rot. Bonds8

About 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione

2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione (PubChem CID 130431320) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
PubChem CID130431320
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
SMILESCCc1cc(Cl)c(OC)c(N2CCN(CC(F)CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H29ClFN3O3/c1-3-17-14-21(26)23(33-2)22(15-17)29-12-10-28(11-13-29)16-18(27)8-9-30-24(31)19-6-4-5-7-20(19)25(30)32/h4-7,14-15,18H,3,8-13,16H2,1-2H3
InChIKeyZSPDJQKWRLJCMK-UHFFFAOYSA-N
XLogP4.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione (CID 130431320) is 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione is CCc1cc(Cl)c(OC)c(N2CCN(CC(F)CCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
The InChIKey is ZSPDJQKWRLJCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-3-17-14-21(26)23(33-2)22(15-17)29-12-10-28(11-13-29)16-18(27)8-9-30-24(31)19-6-4-5-7-20(19)25(30)32/h4-7,14-15,18H,3,8-13,16H2,1-2H3.
What are the key properties of 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione?
2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione has a molecular weight of 473.98 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione is sourced from PubChem (CID 130431320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).