2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol

C27H31Cl3N2O4 — CID 2827036

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 2827036) has the molecular formula C27H31Cl3N2O4 and a molecular weight of 553.91 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 2827036
• Molecular Formula: C27H31Cl3N2O4
• Molecular Weight: 553.91 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1
• InChI: InChI=1S/C27H31Cl3N2O4/c28-20-3-1-19(2-4-20)27(23-7-5-21(17-25(23)29)31(9-13-33)10-14-34)24-8-6-22(18-26(24)30)32(11-15-35)12-16-36/h1-8,17-18,27,33-36H,9-16H2
• InChIKey: QIOHYPLXVPVHCS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 87.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.91
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol (CID 2827036) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1.

What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is QIOHYPLXVPVHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl3N2O4/c28-20-3-1-19(2-4-20)27(23-7-5-21(17-25(23)29)31(9-13-33)10-14-34)24-8-6-22(18-26(24)30)32(11-15-35)12-16-36/h1-8,17-18,27,33-36H,9-16H2.

What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 553.91 g/mol, XLogP of 4.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(4-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 2827036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).