(E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid

C28H26F3NO5 — CID 68958154

IUPAC(E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCO/C(=C/c1ccc(-c2cccc(CN(C)C(=O)c3ccc(C(F)(F)F)cc3)c2)c(OC)c1)C(=O)O
InChIInChI=1S/C28H26F3NO5/c1-4-37-25(27(34)35)16-18-8-13-23(24(15-18)36-3)21-7-5-6-19(14-21)17-32(2)26(33)20-9-11-22(12-10-20)28(29,30)31/h5-16H,4,17H2,1-3H3,(H,34,35)/b25-16+
InChIKeyIOFIPCCKXQRCNB-PCLIKHOPSA-N
MW513.51 g/mol
LogP6.12
Rot. Bonds9

About (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid

(E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 68958154) has the molecular formula C28H26F3NO5 and a molecular weight of 513.51 g/mol. Its IUPAC name is (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid
PubChem CID68958154
Molecular FormulaC28H26F3NO5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name(E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCO/C(=C/c1ccc(-c2cccc(CN(C)C(=O)c3ccc(C(F)(F)F)cc3)c2)c(OC)c1)C(=O)O
InChIInChI=1S/C28H26F3NO5/c1-4-37-25(27(34)35)16-18-8-13-23(24(15-18)36-3)21-7-5-6-19(14-21)17-32(2)26(33)20-9-11-22(12-10-20)28(29,30)31/h5-16H,4,17H2,1-3H3,(H,34,35)/b25-16+
InChIKeyIOFIPCCKXQRCNB-PCLIKHOPSA-N
XLogP6.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzamide
CID 68738978
(Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid
CID 68960034
N-methyl-N-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 69087224
3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 69112685
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
CID 82039455
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
N-[(3-aminophenyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 43457763
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66605234
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 91035288
N-[(3-aminophenyl)methyl]-3-fluoro-4-methoxy-N-methylbenzamide
CID 62057932
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid (CID 68958154) is (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid is CCO/C(=C/c1ccc(-c2cccc(CN(C)C(=O)c3ccc(C(F)(F)F)cc3)c2)c(OC)c1)C(=O)O.
What is the InChIKey of (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is IOFIPCCKXQRCNB-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H26F3NO5/c1-4-37-25(27(34)35)16-18-8-13-23(24(15-18)36-3)21-7-5-6-19(14-21)17-32(2)26(33)20-9-11-22(12-10-20)28(29,30)31/h5-16H,4,17H2,1-3H3,(H,34,35)/b25-16+.
What are the key properties of (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid?
(E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 513.51 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxy-3-[3-methoxy-4-[3-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68958154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).