1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene

C38H42Cl2F2O3 — CID 57076067

IUPAC1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene
SMILESCC(CCc1cccc(OCCF)c1)(COCC(C)(CCc1cccc(OCCF)c1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C38H42Cl2F2O3/c1-37(31-9-13-33(39)14-10-31,19-17-29-5-3-7-35(25-29)44-23-21-41)27-43-28-38(2,32-11-15-34(40)16-12-32)20-18-30-6-4-8-36(26-30)45-24-22-42/h3-16,25-26H,17-24,27-28H2,1-2H3
InChIKeySBBKHKUKCKOGNI-UHFFFAOYSA-N
MW655.65 g/mol
LogP10.19
Rot. Bonds18

About 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene

1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene (PubChem CID 57076067) has the molecular formula C38H42Cl2F2O3 and a molecular weight of 655.65 g/mol. Its IUPAC name is 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene
PubChem CID57076067
Molecular FormulaC38H42Cl2F2O3
Molecular Weight655.65 g/mol
Exact Mass654.25
IUPAC Name1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene
SMILESCC(CCc1cccc(OCCF)c1)(COCC(C)(CCc1cccc(OCCF)c1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C38H42Cl2F2O3/c1-37(31-9-13-33(39)14-10-31,19-17-29-5-3-7-35(25-29)44-23-21-41)27-43-28-38(2,32-11-15-34(40)16-12-32)20-18-30-6-4-8-36(26-30)45-24-22-42/h3-16,25-26H,17-24,27-28H2,1-2H3
InChIKeySBBKHKUKCKOGNI-UHFFFAOYSA-N
XLogP10.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene (CID 57076067) is 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene is CC(CCc1cccc(OCCF)c1)(COCC(C)(CCc1cccc(OCCF)c1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene?
The InChIKey is SBBKHKUKCKOGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2F2O3/c1-37(31-9-13-33(39)14-10-31,19-17-29-5-3-7-35(25-29)44-23-21-41)27-43-28-38(2,32-11-15-34(40)16-12-32)20-18-30-6-4-8-36(26-30)45-24-22-42/h3-16,25-26H,17-24,27-28H2,1-2H3.
What are the key properties of 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene?
1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene has a molecular weight of 655.65 g/mol, XLogP of 10.19, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-[2-(4-chlorophenyl)-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutoxy]-4-[3-(2-fluoroethoxy)phenyl]-2-methylbutan-2-yl]benzene is sourced from PubChem (CID 57076067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).