4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid

C46H36Cl2F6N2O5 — CID 90934955

IUPAC4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3cccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(-c5ccc(C(=O)O)cc5)cc4Cl)C(F)(F)F)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C46H36Cl2F6N2O5/c1-25-20-35(16-18-55-25)43(60,45(49,50)51)27(3)37-14-13-33(24-39(37)47)31-6-5-7-34(22-31)42(59)61-44(46(52,53)54,36-17-19-56-26(2)21-36)28(4)38-15-12-32(23-40(38)48)29-8-10-30(11-9-29)41(57)58/h5-24,27-28,60H,1-4H3,(H,57,58)
InChIKeyZKOIYVITRDRUHC-UHFFFAOYSA-N
MW881.70 g/mol
LogP12.40
Rot. Bonds11

About 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid

4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid (PubChem CID 90934955) has the molecular formula C46H36Cl2F6N2O5 and a molecular weight of 881.70 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
PubChem CID90934955
Molecular FormulaC46H36Cl2F6N2O5
Molecular Weight881.70 g/mol
Exact Mass880.19
IUPAC Name4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3cccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(-c5ccc(C(=O)O)cc5)cc4Cl)C(F)(F)F)c3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C46H36Cl2F6N2O5/c1-25-20-35(16-18-55-25)43(60,45(49,50)51)27(3)37-14-13-33(24-39(37)47)31-6-5-7-34(22-31)42(59)61-44(46(52,53)54,36-17-19-56-26(2)21-36)28(4)38-15-12-32(23-40(38)48)29-8-10-30(11-9-29)41(57)58/h5-24,27-28,60H,1-4H3,(H,57,58)
InChIKeyZKOIYVITRDRUHC-UHFFFAOYSA-N
XLogP12.40
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.70
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid with MolForge

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Related Compounds

3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-carboxylic acid methyl ester
CID 46939952
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 46939953
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-3-carboxylic acid ethyl ester
CID 46940022
3-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoic acid
CID 46940023
Methyl 4-[3-chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
CID 46940024
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 46940025
3'-Chloro-4'-{2-[2-(3-ethoxycarbonyl-phenyl)-pyridin-4-yl]-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl}-biphenyl-3-carboxylic acid ethyl ester
CID 46940107
4-[4-[3-[2-(4-Carboxyphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
CID 46940108
3'-Chloro-4'-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-biphenyl-4-carboxylic acid
CID 46940111
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]benzoic acid
CID 46940194
2-[3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940196
2-[4-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940197

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid (CID 90934955) is 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid is Cc1cc(C(O)(C(C)c2ccc(-c3cccc(C(=O)OC(c4ccnc(C)c4)(C(C)c4ccc(-c5ccc(C(=O)O)cc5)cc4Cl)C(F)(F)F)c3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
The InChIKey is ZKOIYVITRDRUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2F6N2O5/c1-25-20-35(16-18-55-25)43(60,45(49,50)51)27(3)37-14-13-33(24-39(37)47)31-6-5-7-34(22-31)42(59)61-44(46(52,53)54,36-17-19-56-26(2)21-36)28(4)38-15-12-32(23-40(38)48)29-8-10-30(11-9-29)41(57)58/h5-24,27-28,60H,1-4H3,(H,57,58).
What are the key properties of 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid?
4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid has a molecular weight of 881.70 g/mol, XLogP of 12.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 90934955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).