ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate

C26H31F2N3O5 — CID 135123019

IUPACethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(COCc2ccc(OC)cc2)c1
InChIInChI=1S/C26H31F2N3O5/c1-5-31-14-22(29-30-31)17-36-24(26(27,28)25(32)35-6-2)20-10-7-18(3)21(13-20)16-34-15-19-8-11-23(33-4)12-9-19/h7-14,24H,5-6,15-17H2,1-4H3
InChIKeyHHAUXUCSRFDXQF-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.79
Rot. Bonds13

About ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate

ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate (PubChem CID 135123019) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate
PubChem CID135123019
Molecular FormulaC26H31F2N3O5
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Nameethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(COCc2ccc(OC)cc2)c1
InChIInChI=1S/C26H31F2N3O5/c1-5-31-14-22(29-30-31)17-36-24(26(27,28)25(32)35-6-2)20-10-7-18(3)21(13-20)16-34-15-19-8-11-23(33-4)12-9-19/h7-14,24H,5-6,15-17H2,1-4H3
InChIKeyHHAUXUCSRFDXQF-UHFFFAOYSA-N
XLogP4.79
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911066
(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one
CID 50911065
(1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134141460
(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134150451
(1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134155987
2-[4-[(4-Phenylphenoxy)methyl]triazol-1-yl]ethyl acetate
CID 137635539
3-[4-[[3-(2,6-Dimethylphenyl)phenoxy]methyl]triazol-1-yl]propanoic acid
CID 137655393
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-methyltriazol-1-yl)ethyl]oxan-4-one
CID 50911073
Ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135123186
(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate
CID 153328274
(2,2,2-trifluoroacetyl) (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutaneperoxoate
CID 153328280
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-methyl-1-[(1-prop-2-enyltriazol-4-yl)methoxy]propan-2-yl]phenyl]methoxy]phenyl]-3-hydroxybutanoic acid
CID 164117247

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate (CID 135123019) is ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate is CCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(COCc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate?
The InChIKey is HHAUXUCSRFDXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O5/c1-5-31-14-22(29-30-31)17-36-24(26(27,28)25(32)35-6-2)20-10-7-18(3)21(13-20)16-34-15-19-8-11-23(33-4)12-9-19/h7-14,24H,5-6,15-17H2,1-4H3.
What are the key properties of ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate?
ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate has a molecular weight of 503.55 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 135123019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).