2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid

C26H30ClF3O6 — CID 70887271

IUPAC2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid
SMILESCCC(C)(OC1=CC=C(OCCCOc2cc3c(cc2Cl)C(C(F)(F)F)=CC(C)(C)O3)CC1)C(=O)O
InChIInChI=1S/C26H30ClF3O6/c1-5-25(4,23(31)32)35-17-9-7-16(8-10-17)33-11-6-12-34-22-14-21-18(13-20(22)27)19(26(28,29)30)15-24(2,3)36-21/h7,9,13-15H,5-6,8,10-12H2,1-4H3,(H,31,32)
InChIKeyQAXXPPHLBQCERZ-UHFFFAOYSA-N
MW530.97 g/mol
LogP7.07
Rot. Bonds10

About 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid

2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid (PubChem CID 70887271) has the molecular formula C26H30ClF3O6 and a molecular weight of 530.97 g/mol. Its IUPAC name is 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid
PubChem CID70887271
Molecular FormulaC26H30ClF3O6
Molecular Weight530.97 g/mol
Exact Mass530.17
IUPAC Name2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid
SMILESCCC(C)(OC1=CC=C(OCCCOc2cc3c(cc2Cl)C(C(F)(F)F)=CC(C)(C)O3)CC1)C(=O)O
InChIInChI=1S/C26H30ClF3O6/c1-5-25(4,23(31)32)35-17-9-7-16(8-10-17)33-11-6-12-34-22-14-21-18(13-20(22)27)19(26(28,29)30)15-24(2,3)36-21/h7,9,13-15H,5-6,8,10-12H2,1-4H3,(H,31,32)
InChIKeyQAXXPPHLBQCERZ-UHFFFAOYSA-N
XLogP7.07
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid with MolForge

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Launch Full Analysis

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-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
methyl 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-3-yl]oxypropoxy]phenoxy]-2-methylbutanoate
CID 150349365
ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
CID 86597829
(2S)-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 10005136
(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
CID 10096476
[(2R)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-yl] hydrogen carbonate
CID 69302740
7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
CID 21303593
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
(2S)-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
CID 10207242
(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
CID 22491005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid?
The IUPAC name of 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) is 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid is CCC(C)(OC1=CC=C(OCCCOc2cc3c(cc2Cl)C(C(F)(F)F)=CC(C)(C)O3)CC1)C(=O)O.
What is the InChIKey of 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid?
The InChIKey is QAXXPPHLBQCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3O6/c1-5-25(4,23(31)32)35-17-9-7-16(8-10-17)33-11-6-12-34-22-14-21-18(13-20(22)27)19(26(28,29)30)15-24(2,3)36-21/h7,9,13-15H,5-6,8,10-12H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid?
2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid has a molecular weight of 530.97 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid is sourced from PubChem (CID 70887271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).