7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid

C31H36O6 — CID 10118056

IUPAC7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIInChI=1S/C31H36O6/c1-3-9-24-21-27(36-25-10-6-5-7-11-25)14-15-28(24)35-20-8-19-34-26-13-12-23-16-18-31(17-4-2,30(32)33)37-29(23)22-26/h5-7,10-15,21-22H,3-4,8-9,16-20H2,1-2H3,(H,32,33)
InChIKeyJHPUSZOXXQWTST-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.23
Rot. Bonds13

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

7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10118056) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10118056
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIInChI=1S/C31H36O6/c1-3-9-24-21-27(36-25-10-6-5-7-11-25)14-15-28(24)35-20-8-19-34-26-13-12-23-16-18-31(17-4-2,30(32)33)37-29(23)22-26/h5-7,10-15,21-22H,3-4,8-9,16-20H2,1-2H3,(H,32,33)
InChIKeyJHPUSZOXXQWTST-UHFFFAOYSA-N
XLogP7.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid with MolForge

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Related Compounds

Naveglitazar
CID 9888484
2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetic acid
CID 726387
3'-Deoxydryopteric acid
CID 10088118
2-((6-oxo-6H,7H,8H,9H,10H-cyclohexa(c)chromen-3-yl)oxy)acetic acid
CID 2063875
Sagecoumarin
CID 15491283
Licopyranocoumarin
CID 122851
Isolicopyranocoumarin
CID 10810040
2-(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-propionic acid
CID 2894586
aspulvinone D
CID 54678424
R-(+)-Marmin-6'-Undecanoate
CID 71584688
7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 9892488
7-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-chroman-2-carboxylic acid
CID 9934050

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid (CID 10118056) is 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2.
What is the InChIKey of 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is JHPUSZOXXQWTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6/c1-3-9-24-21-27(36-25-10-6-5-7-11-25)14-15-28(24)35-20-8-19-34-26-13-12-23-16-18-31(17-4-2,30(32)33)37-29(23)22-26/h5-7,10-15,21-22H,3-4,8-9,16-20H2,1-2H3,(H,32,33).
What are the key properties of 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid?
7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 504.62 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-propyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10118056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).