2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C29H29ClF3NO5 — CID 142785796

IUPAC2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF3NO5/c1-28(2,39-22-8-6-21(30)7-9-22)26(35)12-13-34-17-19-16-20(29(31,32)33)5-10-23(19)24-14-18(15-27(36)37)4-11-25(24)38-3/h4-11,14,16,34H,12-13,15,17H2,1-3H3,(H,36,37)
InChIKeyUEWWUOFLYPTJNL-UHFFFAOYSA-N
MW564.00 g/mol
LogP6.57
Rot. Bonds12

About 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 142785796) has the molecular formula C29H29ClF3NO5 and a molecular weight of 564.00 g/mol. Its IUPAC name is 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID142785796
Molecular FormulaC29H29ClF3NO5
Molecular Weight564.00 g/mol
Exact Mass563.17
IUPAC Name2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClF3NO5/c1-28(2,39-22-8-6-21(30)7-9-22)26(35)12-13-34-17-19-16-20(29(31,32)33)5-10-23(19)24-14-18(15-27(36)37)4-11-25(24)38-3/h4-11,14,16,34H,12-13,15,17H2,1-3H3,(H,36,37)
InChIKeyUEWWUOFLYPTJNL-UHFFFAOYSA-N
XLogP6.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
2-[3-[2-(tert-butylsulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280405
2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
CID 142785861
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
2-[3-[2-[[acetyl(carboxymethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607781
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-(2-fluoro-5-methoxyphenyl)-4-methoxyphenyl]acetic acid
CID 176513629
2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764184

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 142785796) is 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is UEWWUOFLYPTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3NO5/c1-28(2,39-22-8-6-21(30)7-9-22)26(35)12-13-34-17-19-16-20(29(31,32)33)5-10-23(19)24-14-18(15-27(36)37)4-11-25(24)38-3/h4-11,14,16,34H,12-13,15,17H2,1-3H3,(H,36,37).
What are the key properties of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 564.00 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 142785796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).