1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol

C27H32Cl3NO2 — CID 90669411

IUPAC1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)c(OC)cc12
InChIInChI=1S/C27H32Cl3NO2/c1-4-6-10-31(11-7-5-2)17-26(32)22-13-19(18-8-9-23(28)24(29)14-18)12-20-15-25(30)27(33-3)16-21(20)22/h8-9,12-16,26,32H,4-7,10-11,17H2,1-3H3
InChIKeyDZRJDRRFHXNQQA-UHFFFAOYSA-N
MW508.92 g/mol
LogP8.41
Rot. Bonds11

About 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol

1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol (PubChem CID 90669411) has the molecular formula C27H32Cl3NO2 and a molecular weight of 508.92 g/mol. Its IUPAC name is 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
PubChem CID90669411
Molecular FormulaC27H32Cl3NO2
Molecular Weight508.92 g/mol
Exact Mass507.15
IUPAC Name1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)c(OC)cc12
InChIInChI=1S/C27H32Cl3NO2/c1-4-6-10-31(11-7-5-2)17-26(32)22-13-19(18-8-9-23(28)24(29)14-18)12-20-15-25(30)27(33-3)16-21(20)22/h8-9,12-16,26,32H,4-7,10-11,17H2,1-3H3
InChIKeyDZRJDRRFHXNQQA-UHFFFAOYSA-N
XLogP8.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol (CID 90669411) is 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2cc(Cl)c(OC)cc12.
What is the InChIKey of 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
The InChIKey is DZRJDRRFHXNQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3NO2/c1-4-6-10-31(11-7-5-2)17-26(32)22-13-19(18-8-9-23(28)24(29)14-18)12-20-15-25(30)27(33-3)16-21(20)22/h8-9,12-16,26,32H,4-7,10-11,17H2,1-3H3.
What are the key properties of 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol has a molecular weight of 508.92 g/mol, XLogP of 8.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).