[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate

C30H29F5O4 — CID 122500610

IUPAC[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate
SMILESCCCCOCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C30H29F5O4/c1-2-3-11-37-12-10-18-4-9-28(38-17-18)20-14-26(34)29(27(35)15-20)30(36)39-21-6-7-22(24(32)16-21)19-5-8-23(31)25(33)13-19/h5-8,13-16,18,28H,2-4,9-12,17H2,1H3
InChIKeyFNLANJROGWINHW-UHFFFAOYSA-N
MW548.55 g/mol
LogP7.94
Rot. Bonds10

About [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate

[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate (PubChem CID 122500610) has the molecular formula C30H29F5O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate
PubChem CID122500610
Molecular FormulaC30H29F5O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC Name[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate
SMILESCCCCOCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C30H29F5O4/c1-2-3-11-37-12-10-18-4-9-28(38-17-18)20-14-26(34)29(27(35)15-20)30(36)39-21-6-7-22(24(32)16-21)19-5-8-23(31)25(33)13-19/h5-8,13-16,18,28H,2-4,9-12,17H2,1H3
InChIKeyFNLANJROGWINHW-UHFFFAOYSA-N
XLogP7.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
CID 122500565
[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate
CID 122500779
[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
CID 90179529
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
CID 122500536
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane
CID 130191374
2-[4-[3,5-difluoro-4-(4-fluorobutoxy)phenyl]phenyl]-5-propyloxane;2-[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]phenyl]-5-ethyloxane;2-[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]phenyl]-5-propyloxane;1,3-difluoro-2-(3-fluoropropoxy)-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene;2-[4-[3,5-difluoro-4-(3-fluoropropoxy)phenyl]phenyl]-5-ethyloxane;2-[4-[3,5-difluoro-4-(3-fluoropropoxy)phenyl]phenyl]-5-propyloxane
CID 157280702

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate?
The IUPAC name of [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate (CID 122500610) is [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate.
What is the SMILES notation for [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate?
The canonical SMILES for [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate is CCCCOCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate?
The InChIKey is FNLANJROGWINHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5O4/c1-2-3-11-37-12-10-18-4-9-28(38-17-18)20-14-26(34)29(27(35)15-20)30(36)39-21-6-7-22(24(32)16-21)19-5-8-23(31)25(33)13-19/h5-8,13-16,18,28H,2-4,9-12,17H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate?
[4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate has a molecular weight of 548.55 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)-3-fluorophenyl] 4-[5-(2-butoxyethyl)oxan-2-yl]-2,6-difluorobenzoate is sourced from PubChem (CID 122500610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).