1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol

C27H34ClNO2 — CID 90669406

IUPAC1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc12
InChIInChI=1S/C27H34ClNO2/c1-4-6-14-29(15-7-5-2)19-27(30)26-17-22(20-8-11-23(28)12-9-20)16-21-10-13-24(31-3)18-25(21)26/h8-13,16-18,27,30H,4-7,14-15,19H2,1-3H3
InChIKeyKYGDZRFBEICJFT-UHFFFAOYSA-N
MW440.03 g/mol
LogP7.10
Rot. Bonds11

About 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol

1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol (PubChem CID 90669406) has the molecular formula C27H34ClNO2 and a molecular weight of 440.03 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
PubChem CID90669406
Molecular FormulaC27H34ClNO2
Molecular Weight440.03 g/mol
Exact Mass439.23
IUPAC Name1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc12
InChIInChI=1S/C27H34ClNO2/c1-4-6-14-29(15-7-5-2)19-27(30)26-17-22(20-8-11-23(28)12-9-20)16-21-10-13-24(31-3)18-25(21)26/h8-13,16-18,27,30H,4-7,14-15,19H2,1-3H3
InChIKeyKYGDZRFBEICJFT-UHFFFAOYSA-N
XLogP7.10
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol (CID 90669406) is 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc12.
What is the InChIKey of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
The InChIKey is KYGDZRFBEICJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO2/c1-4-6-14-29(15-7-5-2)19-27(30)26-17-22(20-8-11-23(28)12-9-20)16-21-10-13-24(31-3)18-25(21)26/h8-13,16-18,27,30H,4-7,14-15,19H2,1-3H3.
What are the key properties of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol?
1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol has a molecular weight of 440.03 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).