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

C27H28F3NO4 — CID 67072174

IUPACethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c(OCC)c1
InChIInChI=1S/C27H28F3NO4/c1-4-33-25-16-19(7-15-26(32)34-5-2)6-14-24(25)35-17-21-10-13-23(31-18(21)3)20-8-11-22(12-9-20)27(28,29)30/h6,8-14,16H,4-5,7,15,17H2,1-3H3
InChIKeyIUMRSKNZUGSZQM-UHFFFAOYSA-N
MW487.52 g/mol
LogP6.55
Rot. Bonds10

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

ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate (PubChem CID 67072174) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate
PubChem CID67072174
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Nameethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c(OCC)c1
InChIInChI=1S/C27H28F3NO4/c1-4-33-25-16-19(7-15-26(32)34-5-2)6-14-24(25)35-17-21-10-13-23(31-18(21)3)20-8-11-22(12-9-20)27(28,29)30/h6,8-14,16H,4-5,7,15,17H2,1-3H3
InChIKeyIUMRSKNZUGSZQM-UHFFFAOYSA-N
XLogP6.55
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
CID 67072458
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)-6-[4-(trifluoromethyl)phenyl]pyridine
CID 141113015
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
ethyl 3-[3-amino-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanoate;6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one
CID 158390058
ethyl 3-[4-(5-methyl-2-pyridinyl)phenyl]propanoate
CID 67182542
ethyl 2-[4-ethoxy-3-(trifluoromethoxy)phenyl]acetate
CID 170998065
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate (CID 67072174) is ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c(OCC)c1.
What is the InChIKey of ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate?
The InChIKey is IUMRSKNZUGSZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4/c1-4-33-25-16-19(7-15-26(32)34-5-2)6-14-24(25)35-17-21-10-13-23(31-18(21)3)20-8-11-22(12-9-20)27(28,29)30/h6,8-14,16H,4-5,7,15,17H2,1-3H3.
What are the key properties of ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate?
ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate has a molecular weight of 487.52 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 67072174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).