methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate

C27H30ClF3O6 — CID 150349365

IUPACmethyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(OCCCOC2=C(C(F)(F)F)c3cc(Cl)ccc3OC2(C)C)cc1)C(=O)OC
InChIInChI=1S/C27H30ClF3O6/c1-6-26(4,24(32)33-5)36-19-11-9-18(10-12-19)34-14-7-15-35-23-22(27(29,30)31)20-16-17(28)8-13-21(20)37-25(23,2)3/h8-13,16H,6-7,14-15H2,1-5H3
InChIKeyGTKFDORUKWTBFR-UHFFFAOYSA-N
MW542.98 g/mol
LogP6.99
Rot. Bonds10

About methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate

methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate (PubChem CID 150349365) has the molecular formula C27H30ClF3O6 and a molecular weight of 542.98 g/mol. Its IUPAC name is methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate
PubChem CID150349365
Molecular FormulaC27H30ClF3O6
Molecular Weight542.98 g/mol
Exact Mass542.17
IUPAC Namemethyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(OCCCOC2=C(C(F)(F)F)c3cc(Cl)ccc3OC2(C)C)cc1)C(=O)OC
InChIInChI=1S/C27H30ClF3O6/c1-6-26(4,24(32)33-5)36-19-11-9-18(10-12-19)34-14-7-15-35-23-22(27(29,30)31)20-16-17(28)8-13-21(20)37-25(23,2)3/h8-13,16H,6-7,14-15H2,1-5H3
InChIKeyGTKFDORUKWTBFR-UHFFFAOYSA-N
XLogP6.99
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
CID 10345960
2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid
CID 70887271
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
CID 11502868
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
N-(4-butoxyphenyl)-2-methoxy-2-methylbutanamide
CID 133245858
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate?
The IUPAC name of methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate (CID 150349365) is methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate.
What is the SMILES notation for methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate?
The canonical SMILES for methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate is CCC(C)(Oc1ccc(OCCCOC2=C(C(F)(F)F)c3cc(Cl)ccc3OC2(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate?
The InChIKey is GTKFDORUKWTBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3O6/c1-6-26(4,24(32)33-5)36-19-11-9-18(10-12-19)34-14-7-15-35-23-22(27(29,30)31)20-16-17(28)8-13-21(20)37-25(23,2)3/h8-13,16H,6-7,14-15H2,1-5H3.
What are the key properties of methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate?
methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate has a molecular weight of 542.98 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 150349365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).