7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

C26H25ClO6 — CID 10162210

IUPAC7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIInChI=1S/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)
InChIKeyLNHVXGYUBBGCLW-UHFFFAOYSA-N
MW468.93 g/mol
LogP6.15
Rot. Bonds9

About 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid

7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10162210) has the molecular formula C26H25ClO6 and a molecular weight of 468.93 g/mol. Its IUPAC name is 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10162210
Molecular FormulaC26H25ClO6
Molecular Weight468.93 g/mol
Exact Mass468.13
IUPAC Name7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIInChI=1S/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)
InChIKeyLNHVXGYUBBGCLW-UHFFFAOYSA-N
XLogP6.15
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 11385663
(R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 9826186
7-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-chroman-2-carboxylic acid
CID 9934050
5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-2,3-dihydro-benzofuran-2-carboxylic acid
CID 9955922
(2R)-7-(3-(2-Chloro-4-tert-butylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10113686
(2R)-7-(3-(2-Chloro-4-cyclopentylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10114442
7-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-2-propyl-chroman-2-carboxylic acid
CID 10118056
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10137693
2-Ethyl-7-[3-(2-fluoro-4-phenoxy-phenoxy)-propoxy]-chroman-2-carboxylic acid
CID 10139836
(R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10140233
(R)-7-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2-methyl-chroman-2-carboxylic acid
CID 10162519
(2R)-7-(3-(2-Chloro-4-cyclohexylphenoxy)propoxy)-2-methylchromane-2-carboxylic Acid
CID 10182946

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid (CID 10162210) is 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is CC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1.
What is the InChIKey of 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is LNHVXGYUBBGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29).
What are the key properties of 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid?
7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 468.93 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-2-methyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10162210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).