methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate

C26H25F2NO4 — CID 10874102

IUPACmethyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate
SMILESCOC(=O)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
InChIInChI=1S/C26H25F2NO4/c1-31-25(30)19-7-5-18(6-8-19)22(15-17-11-13-29-14-12-17)20-9-10-23(33-26(27)28)24(16-20)32-21-3-2-4-21/h5-14,16,21-22,26H,2-4,15H2,1H3
InChIKeyQWOYJPKCUOBTEG-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.78
Rot. Bonds9

About methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate

methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate (PubChem CID 10874102) has the molecular formula C26H25F2NO4 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate
PubChem CID10874102
Molecular FormulaC26H25F2NO4
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namemethyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate
SMILESCOC(=O)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
InChIInChI=1S/C26H25F2NO4/c1-31-25(30)19-7-5-18(6-8-19)22(15-17-11-13-29-14-12-17)20-9-10-23(33-26(27)28)24(16-20)32-21-3-2-4-21/h5-14,16,21-22,26H,2-4,15H2,1H3
InChIKeyQWOYJPKCUOBTEG-UHFFFAOYSA-N
XLogP5.78
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]pyridine
CID 11123600
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-2-oxoethanesulfonamide
CID 140672553
N-(benzenesulfonyl)-4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]benzamide
CID 19707450
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]ethanol
CID 70066578
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(methoxymethyl)phenyl]ethyl]pyridine
CID 54365893
2-[5-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10281403
1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea
CID 73086463
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4-pyridin-4-ylbutanoic acid
CID 67654163
1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 59094641
1-[4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-(2-methylphenyl)sulfonylurea
CID 56989314
2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide
CID 91350902
N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide
CID 21360946

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate?
The IUPAC name of methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate (CID 10874102) is methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate?
The canonical SMILES for methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate is COC(=O)c1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1.
What is the InChIKey of methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate?
The InChIKey is QWOYJPKCUOBTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO4/c1-31-25(30)19-7-5-18(6-8-19)22(15-17-11-13-29-14-12-17)20-9-10-23(33-26(27)28)24(16-20)32-21-3-2-4-21/h5-14,16,21-22,26H,2-4,15H2,1H3.
What are the key properties of methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate?
methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate has a molecular weight of 453.49 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate is sourced from PubChem (CID 10874102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).