ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate

C30H32F3NO5 — CID 66606832

IUPACethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H32F3NO5/c1-4-38-29(36)20(2)22-10-13-27(37-3)26(17-22)25-12-11-24(30(31,32)33)16-23(25)18-34-15-14-28(35)39-19-21-8-6-5-7-9-21/h5-13,16-17,20,34H,4,14-15,18-19H2,1-3H3
InChIKeyUERZLUQTQRPMFW-UHFFFAOYSA-N
MW543.58 g/mol
LogP6.27
Rot. Bonds12

About ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate

ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 66606832) has the molecular formula C30H32F3NO5 and a molecular weight of 543.58 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID66606832
Molecular FormulaC30H32F3NO5
Molecular Weight543.58 g/mol
Exact Mass543.22
IUPAC Nameethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H32F3NO5/c1-4-38-29(36)20(2)22-10-13-27(37-3)26(17-22)25-12-11-24(30(31,32)33)16-23(25)18-34-15-14-28(35)39-19-21-8-6-5-7-9-21/h5-13,16-17,20,34H,4,14-15,18-19H2,1-3H3
InChIKeyUERZLUQTQRPMFW-UHFFFAOYSA-N
XLogP6.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
CID 118619870
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607864
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 142785877
2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
CID 142785861
benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 66716596
[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
CID 150996370
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 11635228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 66606832) is ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate is CCOC(=O)C(C)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is UERZLUQTQRPMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO5/c1-4-38-29(36)20(2)22-10-13-27(37-3)26(17-22)25-12-11-24(30(31,32)33)16-23(25)18-34-15-14-28(35)39-19-21-8-6-5-7-9-21/h5-13,16-17,20,34H,4,14-15,18-19H2,1-3H3.
What are the key properties of ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate?
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 543.58 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 66606832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).