methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate

C34H36F3NO4 — CID 67486362

IUPACmethyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
SMILESC=CCC(=CCCc1ccc(C(=O)NCCC(=O)OC)cc1)COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C34H36F3NO4/c1-5-7-26(9-6-8-25-10-12-28(13-11-25)33(40)38-19-18-31(39)41-4)22-42-30-20-23(2)32(24(3)21-30)27-14-16-29(17-15-27)34(35,36)37/h5,9-17,20-21H,1,6-8,18-19,22H2,2-4H3,(H,38,40)
InChIKeyJUYRIEVWFUNNKF-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.80
Rot. Bonds13

About methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate

methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate (PubChem CID 67486362) has the molecular formula C34H36F3NO4 and a molecular weight of 579.66 g/mol. Its IUPAC name is methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
PubChem CID67486362
Molecular FormulaC34H36F3NO4
Molecular Weight579.66 g/mol
Exact Mass579.26
IUPAC Namemethyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
SMILESC=CCC(=CCCc1ccc(C(=O)NCCC(=O)OC)cc1)COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C34H36F3NO4/c1-5-7-26(9-6-8-25-10-12-28(13-11-25)33(40)38-19-18-31(39)41-4)22-42-30-20-23(2)32(24(3)21-30)27-14-16-29(17-15-27)34(35,36)37/h5,9-17,20-21H,1,6-8,18-19,22H2,2-4H3,(H,38,40)
InChIKeyJUYRIEVWFUNNKF-UHFFFAOYSA-N
XLogP7.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
CID 67485766
methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid
CID 16750429
methyl 3-[[4-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
CID 67343522
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
CID 24765047
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
CID 68602969
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate (CID 67486362) is methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate is C=CCC(=CCCc1ccc(C(=O)NCCC(=O)OC)cc1)COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?
The InChIKey is JUYRIEVWFUNNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3NO4/c1-5-7-26(9-6-8-25-10-12-28(13-11-25)33(40)38-19-18-31(39)41-4)22-42-30-20-23(2)32(24(3)21-30)27-14-16-29(17-15-27)34(35,36)37/h5,9-17,20-21H,1,6-8,18-19,22H2,2-4H3,(H,38,40).
What are the key properties of methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?
methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate has a molecular weight of 579.66 g/mol, XLogP of 7.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67486362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).