7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid

C30H33ClO6 — CID 10301814

IUPAC7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIInChI=1S/C30H33ClO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33)
InChIKeyWSUVCCOJPKQXFY-UHFFFAOYSA-N
MW525.04 g/mol
LogP7.49
Rot. Bonds12

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

7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10301814) has the molecular formula C30H33ClO6 and a molecular weight of 525.04 g/mol. Its IUPAC name is 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10301814
Molecular FormulaC30H33ClO6
Molecular Weight525.04 g/mol
Exact Mass524.20
IUPAC Name7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIInChI=1S/C30H33ClO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33)
InChIKeyWSUVCCOJPKQXFY-UHFFFAOYSA-N
XLogP7.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 57.49
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-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid (CID 10301814) is 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2.
What is the InChIKey of 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is WSUVCCOJPKQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClO6/c1-3-6-22-19-26(36-24-11-8-23(31)9-12-24)13-14-27(22)35-18-5-17-34-25-10-7-21-15-16-30(4-2,29(32)33)37-28(21)20-25/h7-14,19-20H,3-6,15-18H2,1-2H3,(H,32,33).
What are the key properties of 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid?
7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 525.04 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]-2-ethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10301814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).