2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C23H25F3O3 — CID 58150549

IUPAC2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(OCC2CC2)c1
InChIInChI=1S/C23H25F3O3/c1-14(2)11-20(22(27)28)17-7-10-19(21(12-17)29-13-15-3-4-15)16-5-8-18(9-6-16)23(24,25)26/h5-10,12,14-15,20H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyDULVNBRVOVPTNC-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.38
Rot. Bonds8

About 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 58150549) has the molecular formula C23H25F3O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID58150549
Molecular FormulaC23H25F3O3
Molecular Weight406.44 g/mol
Exact Mass406.18
IUPAC Name2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(OCC2CC2)c1
InChIInChI=1S/C23H25F3O3/c1-14(2)11-20(22(27)28)17-7-10-19(21(12-17)29-13-15-3-4-15)16-5-8-18(9-6-16)23(24,25)26/h5-10,12,14-15,20H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyDULVNBRVOVPTNC-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 58150549) is 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(OCC2CC2)c1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is DULVNBRVOVPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O3/c1-14(2)11-20(22(27)28)17-7-10-19(21(12-17)29-13-15-3-4-15)16-5-8-18(9-6-16)23(24,25)26/h5-10,12,14-15,20H,3-4,11,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 406.44 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 58150549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).