2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid

C74H68F12O10S4 — CID 87969458

IUPAC2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OC(Oc5ccc(SCCCc6ccc(-c7ccc(CCCSc8ccc(OCC(=O)O)c(C)c8)cc7C(F)(F)F)c(C(F)(F)F)c6)cc5C)C(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C74H68F12O10S4/c1-43-33-51(17-25-63(43)93-41-67(87)88)97-29-5-9-47-13-21-55(59(37-47)71(75,76)77)57-23-15-49(39-61(57)73(81,82)83)11-7-31-99-53-19-27-65(45(3)35-53)95-70(69(91)92)96-66-28-20-54(36-46(66)4)100-32-8-12-50-16-24-58(62(40-50)74(84,85)86)56-22-14-48(38-60(56)72(78,79)80)10-6-30-98-52-18-26-64(44(2)34-52)94-42-68(89)90/h13-28,33-40,70H,5-12,29-32,41-42H2,1-4H3,(H,87,88)(H,89,90)(H,91,92)
InChIKeyTVRBRNQDFBOMBU-UHFFFAOYSA-N
MW1473.59 g/mol
LogP21.02
Rot. Bonds33

About 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid

2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 87969458) has the molecular formula C74H68F12O10S4 and a molecular weight of 1473.59 g/mol. Its IUPAC name is 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID87969458
Molecular FormulaC74H68F12O10S4
Molecular Weight1473.59 g/mol
Exact Mass1472.35
IUPAC Name2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OC(Oc5ccc(SCCCc6ccc(-c7ccc(CCCSc8ccc(OCC(=O)O)c(C)c8)cc7C(F)(F)F)c(C(F)(F)F)c6)cc5C)C(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C74H68F12O10S4/c1-43-33-51(17-25-63(43)93-41-67(87)88)97-29-5-9-47-13-21-55(59(37-47)71(75,76)77)57-23-15-49(39-61(57)73(81,82)83)11-7-31-99-53-19-27-65(45(3)35-53)95-70(69(91)92)96-66-28-20-54(36-46(66)4)100-32-8-12-50-16-24-58(62(40-50)74(84,85)86)56-22-14-48(38-60(56)72(78,79)80)10-6-30-98-52-18-26-64(44(2)34-52)94-42-68(89)90/h13-28,33-40,70H,5-12,29-32,41-42H2,1-4H3,(H,87,88)(H,89,90)(H,91,92)
InChIKeyTVRBRNQDFBOMBU-UHFFFAOYSA-N
XLogP21.02
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.59
LogP ≤ 521.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid (CID 87969458) is 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCCCc2ccc(-c3ccc(CCCSc4ccc(OC(Oc5ccc(SCCCc6ccc(-c7ccc(CCCSc8ccc(OCC(=O)O)c(C)c8)cc7C(F)(F)F)c(C(F)(F)F)c6)cc5C)C(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is TVRBRNQDFBOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68F12O10S4/c1-43-33-51(17-25-63(43)93-41-67(87)88)97-29-5-9-47-13-21-55(59(37-47)71(75,76)77)57-23-15-49(39-61(57)73(81,82)83)11-7-31-99-53-19-27-65(45(3)35-53)95-70(69(91)92)96-66-28-20-54(36-46(66)4)100-32-8-12-50-16-24-58(62(40-50)74(84,85)86)56-22-14-48(38-60(56)72(78,79)80)10-6-30-98-52-18-26-64(44(2)34-52)94-42-68(89)90/h13-28,33-40,70H,5-12,29-32,41-42H2,1-4H3,(H,87,88)(H,89,90)(H,91,92).
What are the key properties of 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid?
2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 1473.59 g/mol, XLogP of 21.02, 33 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 87969458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).