1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol

C33H33FO3 — CID 170744426

IUPAC1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol
SMILESCCc1cc(-c2cc(C)c(OCc3ccccc3)cc2F)c(C2(O)CCC2)cc1OCc1ccccc1
InChIInChI=1S/C33H33FO3/c1-3-26-18-27(28-17-23(2)31(20-30(28)34)36-21-24-11-6-4-7-12-24)29(33(35)15-10-16-33)19-32(26)37-22-25-13-8-5-9-14-25/h4-9,11-14,17-20,35H,3,10,15-16,21-22H2,1-2H3
InChIKeyGKIOOEWBAORSCN-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.89
Rot. Bonds9

About 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol

1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol (PubChem CID 170744426) has the molecular formula C33H33FO3 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol
PubChem CID170744426
Molecular FormulaC33H33FO3
Molecular Weight496.62 g/mol
Exact Mass496.24
IUPAC Name1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol
SMILESCCc1cc(-c2cc(C)c(OCc3ccccc3)cc2F)c(C2(O)CCC2)cc1OCc1ccccc1
InChIInChI=1S/C33H33FO3/c1-3-26-18-27(28-17-23(2)31(20-30(28)34)36-21-24-11-6-4-7-12-24)29(33(35)15-10-16-33)19-32(26)37-22-25-13-8-5-9-14-25/h4-9,11-14,17-20,35H,3,10,15-16,21-22H2,1-2H3
InChIKeyGKIOOEWBAORSCN-UHFFFAOYSA-N
XLogP7.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-4-methyl-5-phenylmethoxyphenyl]cyclopropan-1-ol
CID 170744433
9-ethyl-2-methyl-3,8-bis(phenylmethoxy)spiro[benzo[c]chromene-6,1'-cyclobutane]
CID 170744452
2-ethyl-9-methyl-3,8-bis(phenylmethoxy)spiro[benzo[c]chromene-6,1'-cyclobutane]
CID 170744454
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
8-methoxy-2,9-dimethyl-3-phenylmethoxyspiro[benzo[c]chromene-6,1'-cyclopentane]
CID 170744409
1-bromo-4-ethyl-2-(2-fluoro-4-phenylmethoxyphenyl)-5-phenylmethoxybenzene
CID 170746175
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
(4,5-difluoro-2-phenylmethoxyphenyl)methanol
CID 130119023
1-ethyl-4-methyl-2-phenylmethoxy-5-[(Z)-prop-1-enyl]benzene
CID 143534725
6,19-dimethyl-5,20-bis(phenylmethoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 102507798
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
1-ethoxy-N-(3-methyl-4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100731535

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol?
The IUPAC name of 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol (CID 170744426) is 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol?
The canonical SMILES for 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol is CCc1cc(-c2cc(C)c(OCc3ccccc3)cc2F)c(C2(O)CCC2)cc1OCc1ccccc1.
What is the InChIKey of 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol?
The InChIKey is GKIOOEWBAORSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FO3/c1-3-26-18-27(28-17-23(2)31(20-30(28)34)36-21-24-11-6-4-7-12-24)29(33(35)15-10-16-33)19-32(26)37-22-25-13-8-5-9-14-25/h4-9,11-14,17-20,35H,3,10,15-16,21-22H2,1-2H3.
What are the key properties of 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol?
1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol has a molecular weight of 496.62 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-(2-fluoro-5-methyl-4-phenylmethoxyphenyl)-5-phenylmethoxyphenyl]cyclobutan-1-ol is sourced from PubChem (CID 170744426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).