[3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C27H29Cl2N3O4 — CID 11785872

IUPAC[3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC
InChIInChI=1S/C27H29Cl2N3O4/c1-34-24-15-21(27(33)32-12-10-31(11-13-32)18-19-5-8-30-9-6-19)16-25(26(24)35-2)36-14-7-20-3-4-22(28)17-23(20)29/h3-6,8-9,15-17H,7,10-14,18H2,1-2H3
InChIKeyFISLUEWNTGQBAP-UHFFFAOYSA-N
MW530.45 g/mol
LogP4.99
Rot. Bonds9

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 11785872) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID11785872
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC
InChIInChI=1S/C27H29Cl2N3O4/c1-34-24-15-21(27(33)32-12-10-31(11-13-32)18-19-5-8-30-9-6-19)16-25(26(24)35-2)36-14-7-20-3-4-22(28)17-23(20)29/h3-6,8-9,15-17H,7,10-14,18H2,1-2H3
InChIKeyFISLUEWNTGQBAP-UHFFFAOYSA-N
XLogP4.99
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 11785872) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FISLUEWNTGQBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-34-24-15-21(27(33)32-12-10-31(11-13-32)18-19-5-8-30-9-6-19)16-25(26(24)35-2)36-14-7-20-3-4-22(28)17-23(20)29/h3-6,8-9,15-17H,7,10-14,18H2,1-2H3.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 530.45 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11785872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).