2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol

C42H56F4N2O4 — CID 146768903

IUPAC2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1cc(F)c(C2C(O)C(c3ccc(C4C(O)C(c5c(F)cc(N(CCCC)CCCC)cc5F)C4O)cc3)C2O)c(F)c1
InChIInChI=1S/C42H56F4N2O4/c1-5-9-17-47(18-10-6-2)27-21-29(43)35(30(44)22-27)37-39(49)33(40(37)50)25-13-15-26(16-14-25)34-41(51)38(42(34)52)36-31(45)23-28(24-32(36)46)48(19-11-7-3)20-12-8-4/h13-16,21-24,33-34,37-42,49-52H,5-12,17-20H2,1-4H3
InChIKeyRRGJYYLIAMEUFS-UHFFFAOYSA-N
MW728.91 g/mol
LogP8.26
Rot. Bonds18

About 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol

2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol (PubChem CID 146768903) has the molecular formula C42H56F4N2O4 and a molecular weight of 728.91 g/mol. Its IUPAC name is 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
PubChem CID146768903
Molecular FormulaC42H56F4N2O4
Molecular Weight728.91 g/mol
Exact Mass728.42
IUPAC Name2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1cc(F)c(C2C(O)C(c3ccc(C4C(O)C(c5c(F)cc(N(CCCC)CCCC)cc5F)C4O)cc3)C2O)c(F)c1
InChIInChI=1S/C42H56F4N2O4/c1-5-9-17-47(18-10-6-2)27-21-29(43)35(30(44)22-27)37-39(49)33(40(37)50)25-13-15-26(16-14-25)34-41(51)38(42(34)52)36-31(45)23-28(24-32(36)46)48(19-11-7-3)20-12-8-4/h13-16,21-24,33-34,37-42,49-52H,5-12,17-20H2,1-4H3
InChIKeyRRGJYYLIAMEUFS-UHFFFAOYSA-N
XLogP8.26
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.91
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol with MolForge

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Related Compounds

2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol
CID 153206577
2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619670
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
N,N-dibutyl-4-fluoroaniline
CID 15399711
2-(2-aminoethyl)-5-(dibutylamino)phenol
CID 170868882
N-butyl-N-ethyl-3-fluoro-4,5-dimethylaniline;ethane
CID 167488547
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
N,N-dibutyl-3-methylaniline
CID 15332677
N,N-dibutyl-3-ethenylaniline
CID 66742864
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
3-(dibutylamino)cyclohepta-2,4,6-trien-1-one
CID 21321486
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
The IUPAC name of 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol (CID 146768903) is 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol is CCCCN(CCCC)c1cc(F)c(C2C(O)C(c3ccc(C4C(O)C(c5c(F)cc(N(CCCC)CCCC)cc5F)C4O)cc3)C2O)c(F)c1.
What is the InChIKey of 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
The InChIKey is RRGJYYLIAMEUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F4N2O4/c1-5-9-17-47(18-10-6-2)27-21-29(43)35(30(44)22-27)37-39(49)33(40(37)50)25-13-15-26(16-14-25)34-41(51)38(42(34)52)36-31(45)23-28(24-32(36)46)48(19-11-7-3)20-12-8-4/h13-16,21-24,33-34,37-42,49-52H,5-12,17-20H2,1-4H3.
What are the key properties of 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol has a molecular weight of 728.91 g/mol, XLogP of 8.26, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)-2,6-difluorophenyl]-4-[4-[3-[4-(dibutylamino)-2,6-difluorophenyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol is sourced from PubChem (CID 146768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).