methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate

C24H27F3O3 — CID 70260779

IUPACmethyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
SMILESCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC2CC2)C(=O)OC)c1
InChIInChI=1S/C24H27F3O3/c1-3-4-11-30-21-14-18(17-7-9-20(10-8-17)24(25,26)27)13-19(15-21)22(23(28)29-2)12-16-5-6-16/h7-10,13-16,22H,3-6,11-12H2,1-2H3
InChIKeyQFWPQXPIBLYARK-UHFFFAOYSA-N
MW420.47 g/mol
LogP6.61
Rot. Bonds9

About methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate

methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate (PubChem CID 70260779) has the molecular formula C24H27F3O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
PubChem CID70260779
Molecular FormulaC24H27F3O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
SMILESCCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC2CC2)C(=O)OC)c1
InChIInChI=1S/C24H27F3O3/c1-3-4-11-30-21-14-18(17-7-9-20(10-8-17)24(25,26)27)13-19(15-21)22(23(28)29-2)12-16-5-6-16/h7-10,13-16,22H,3-6,11-12H2,1-2H3
InChIKeyQFWPQXPIBLYARK-UHFFFAOYSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 88589735
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 24771799
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 66698265
methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
CID 174374228
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
methyl 4-[(1R)-2-cyclohexyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]benzoate
CID 67342305
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87697057
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
2-cyclopropyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 67981332
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 76587707
(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87553375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate?
The IUPAC name of methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate (CID 70260779) is methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate?
The canonical SMILES for methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate is CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC2CC2)C(=O)OC)c1.
What is the InChIKey of methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate?
The InChIKey is QFWPQXPIBLYARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O3/c1-3-4-11-30-21-14-18(17-7-9-20(10-8-17)24(25,26)27)13-19(15-21)22(23(28)29-2)12-16-5-6-16/h7-10,13-16,22H,3-6,11-12H2,1-2H3.
What are the key properties of methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate?
methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 70260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).