(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate

C30H31F3O3 — CID 21053041

IUPAC(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
SMILESCCOc1c(F)cc(OC(=O)c2ccc(C3CCC(CC(C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C30H31F3O3/c1-3-35-29-27(32)17-24(18-28(29)33)36-30(34)25-14-13-23(16-26(25)31)22-11-9-20(10-12-22)15-19(2)21-7-5-4-6-8-21/h4-8,13-14,16-20,22H,3,9-12,15H2,1-2H3
InChIKeyDTYZUHKGLQJWIC-UHFFFAOYSA-N
MW496.57 g/mol
LogP8.19
Rot. Bonds8

About (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate

(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate (PubChem CID 21053041) has the molecular formula C30H31F3O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
PubChem CID21053041
Molecular FormulaC30H31F3O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
SMILESCCOc1c(F)cc(OC(=O)c2ccc(C3CCC(CC(C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C30H31F3O3/c1-3-35-29-27(32)17-24(18-28(29)33)36-30(34)25-14-13-23(16-26(25)31)22-11-9-20(10-12-22)15-19(2)21-7-5-4-6-8-21/h4-8,13-14,16-20,22H,3,9-12,15H2,1-2H3
InChIKeyDTYZUHKGLQJWIC-UHFFFAOYSA-N
XLogP8.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698469
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 58699195
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698364
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]phenol
CID 71102900
1-ethoxy-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698888
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 170842251

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The IUPAC name of (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate (CID 21053041) is (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate.
What is the SMILES notation for (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The canonical SMILES for (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate is CCOc1c(F)cc(OC(=O)c2ccc(C3CCC(CC(C)c4ccccc4)CC3)cc2F)cc1F.
What is the InChIKey of (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The InChIKey is DTYZUHKGLQJWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O3/c1-3-35-29-27(32)17-24(18-28(29)33)36-30(34)25-14-13-23(16-26(25)31)22-11-9-20(10-12-22)15-19(2)21-7-5-4-6-8-21/h4-8,13-14,16-20,22H,3,9-12,15H2,1-2H3.
What are the key properties of (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate has a molecular weight of 496.57 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate is sourced from PubChem (CID 21053041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).