7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid

C24H29ClO6 — CID 21303593

IUPAC7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC)cc3Cl)cc2O1
InChIInChI=1S/C24H29ClO6/c1-3-11-24(23(26)27)12-10-17-6-7-19(16-22(17)31-24)29-13-5-14-30-21-9-8-18(28-4-2)15-20(21)25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,26,27)
InChIKeyOQJDHQBJYHPRPO-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.54
Rot. Bonds11

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

7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 21303593) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID21303593
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC)cc3Cl)cc2O1
InChIInChI=1S/C24H29ClO6/c1-3-11-24(23(26)27)12-10-17-6-7-19(16-22(17)31-24)29-13-5-14-30-21-9-8-18(28-4-2)15-20(21)25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,26,27)
InChIKeyOQJDHQBJYHPRPO-UHFFFAOYSA-N
XLogP5.54
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.54
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

(2S)-7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
CID 10207242
ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 18772278
2-benzyl-5-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-3H-1-benzofuran-2-carboxylic acid
CID 11237761
(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
3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
CID 98783905
3-(7-ethoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-yl)propanoic acid
CID 82047480
5-[3-[4-(2,2-dimethylpropyl)-2-propylphenoxy]propoxy]-2-ethyl-3H-1-benzofuran-2-carboxylic acid
CID 10049635
7-[3-[2-chloro-4-(trifluoromethyl)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carbaldehyde;ethane
CID 142158551
(2R)-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-2-propan-2-yl-3H-1-benzofuran-2-carboxylic acid
CID 11363175
2-(3-chloro-4-ethoxyphenoxy)ethanamine
CID 96671591
1-amino-7-ethoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 21491277

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid (CID 21303593) is 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid is CCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC)cc3Cl)cc2O1.
What is the InChIKey of 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is OQJDHQBJYHPRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO6/c1-3-11-24(23(26)27)12-10-17-6-7-19(16-22(17)31-24)29-13-5-14-30-21-9-8-18(28-4-2)15-20(21)25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,26,27).
What are the key properties of 7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
7-[3-(2-chloro-4-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 448.94 g/mol, XLogP of 5.54, 11 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-ethoxyphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 21303593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).