2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid

C26H23F4NO5 — CID 59219155

IUPAC2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C26H23F4NO5/c1-2-35-23-9-7-18(17-5-3-4-16(10-17)11-24(32)33)12-20(23)14-31-25(34)36-15-19-6-8-21(13-22(19)27)26(28,29)30/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,34)(H,32,33)
InChIKeyDDWNRCBDUDAVQX-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.96
Rot. Bonds9

About 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid

2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 59219155) has the molecular formula C26H23F4NO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
PubChem CID59219155
Molecular FormulaC26H23F4NO5
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Name2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C26H23F4NO5/c1-2-35-23-9-7-18(17-5-3-4-16(10-17)11-24(32)33)12-20(23)14-31-25(34)36-15-19-6-8-21(13-22(19)27)26(28,29)30/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,34)(H,32,33)
InChIKeyDDWNRCBDUDAVQX-UHFFFAOYSA-N
XLogP5.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219150
2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59218875
2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 59219299
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810
methyl 2-[3-[3-(aminomethyl)-4-ethoxyphenyl]phenyl]acetate
CID 59219100
2-[2-ethoxy-5-[2-[2-[(3-oxo-3-phenylmethoxypropyl)amino]ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 142785877
N-[2-[2-ethoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 47898138
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid (CID 59219155) is 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid is CCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is DDWNRCBDUDAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5/c1-2-35-23-9-7-18(17-5-3-4-16(10-17)11-24(32)33)12-20(23)14-31-25(34)36-15-19-6-8-21(13-22(19)27)26(28,29)30/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 505.46 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).