ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate

C29H26F3NO3 — CID 69036937

IUPACethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c2ccccc12
InChIInChI=1S/C29H26F3NO3/c1-3-35-28(34)17-12-20-11-16-27(25-7-5-4-6-24(20)25)36-18-22-10-15-26(33-19(22)2)21-8-13-23(14-9-21)29(30,31)32/h4-11,13-16H,3,12,17-18H2,1-2H3
InChIKeyRZUGDGDVQZORPU-UHFFFAOYSA-N
MW493.53 g/mol
LogP7.30
Rot. Bonds8

About ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate

ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate (PubChem CID 69036937) has the molecular formula C29H26F3NO3 and a molecular weight of 493.53 g/mol. Its IUPAC name is ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate
PubChem CID69036937
Molecular FormulaC29H26F3NO3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Nameethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c2ccccc12
InChIInChI=1S/C29H26F3NO3/c1-3-35-28(34)17-12-20-11-16-27(25-7-5-4-6-24(20)25)36-18-22-10-15-26(33-19(22)2)21-8-13-23(14-9-21)29(30,31)32/h4-11,13-16H,3,12,17-18H2,1-2H3
InChIKeyRZUGDGDVQZORPU-UHFFFAOYSA-N
XLogP7.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate (CID 69036937) is ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate is CCOC(=O)CCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c2ccccc12.
What is the InChIKey of ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate?
The InChIKey is RZUGDGDVQZORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3/c1-3-35-28(34)17-12-20-11-16-27(25-7-5-4-6-24(20)25)36-18-22-10-15-26(33-19(22)2)21-8-13-23(14-9-21)29(30,31)32/h4-11,13-16H,3,12,17-18H2,1-2H3.
What are the key properties of ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate?
ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate has a molecular weight of 493.53 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]naphthalen-1-yl]propanoate is sourced from PubChem (CID 69036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).