tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate

C31H32Cl2F3IO4 — CID 71084650

IUPACtert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate
SMILESCCC(Oc1ccc(CCC(OCc2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C31H32Cl2F3IO4/c1-5-24(29(38)41-30(2,3)4)40-26-17-11-21(27(32)28(26)33)10-16-25(39-18-19-6-14-23(37)15-7-19)20-8-12-22(13-9-20)31(34,35)36/h6-9,11-15,17,24-25H,5,10,16,18H2,1-4H3
InChIKeyCASZSRSIIIYXJE-UHFFFAOYSA-N
MW723.40 g/mol
LogP10.01
Rot. Bonds11

About tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate

tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate (PubChem CID 71084650) has the molecular formula C31H32Cl2F3IO4 and a molecular weight of 723.40 g/mol. Its IUPAC name is tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate
PubChem CID71084650
Molecular FormulaC31H32Cl2F3IO4
Molecular Weight723.40 g/mol
Exact Mass722.07
IUPAC Nametert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate
SMILESCCC(Oc1ccc(CCC(OCc2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C31H32Cl2F3IO4/c1-5-24(29(38)41-30(2,3)4)40-26-17-11-21(27(32)28(26)33)10-16-25(39-18-19-6-14-23(37)15-7-19)20-8-12-22(13-9-20)31(34,35)36/h6-9,11-15,17,24-25H,5,10,16,18H2,1-4H3
InChIKeyCASZSRSIIIYXJE-UHFFFAOYSA-N
XLogP10.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.40
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate with MolForge

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Related Compounds

2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
CID 25059980
2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
CID 74423772
2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal
CID 143723845
1-[4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-methylpentan-1-one
CID 46090348
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
1-[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-4-methylpentan-1-one
CID 92762057
[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
CID 174480491
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
CID 175997228
(2R)-2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethanamine
CID 130253876
2-[[4-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 142936430
2-(4-iodophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 65479087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate?
The IUPAC name of tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate (CID 71084650) is tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate?
The canonical SMILES for tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate is CCC(Oc1ccc(CCC(OCc2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate?
The InChIKey is CASZSRSIIIYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F3IO4/c1-5-24(29(38)41-30(2,3)4)40-26-17-11-21(27(32)28(26)33)10-16-25(39-18-19-6-14-23(37)15-7-19)20-8-12-22(13-9-20)31(34,35)36/h6-9,11-15,17,24-25H,5,10,16,18H2,1-4H3.
What are the key properties of tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate?
tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate has a molecular weight of 723.40 g/mol, XLogP of 10.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,3-dichloro-4-[3-[(4-iodophenyl)methoxy]-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoate is sourced from PubChem (CID 71084650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).