7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid

C25H24ClFO6 — CID 163706868

IUPAC7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCC2C=CC(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)=CC2O1
InChIInChI=1S/C25H24ClFO6/c26-21-14-20(32-18-7-4-17(27)5-8-18)9-11-22(21)31-13-1-12-30-19-6-2-16-3-10-23(25(28)29)33-24(16)15-19/h2,4-9,11,14-16,23-24H,1,3,10,12-13H2,(H,28,29)
InChIKeyKFVADVNZQOZSMJ-UHFFFAOYSA-N
MW474.91 g/mol
LogP5.76
Rot. Bonds9

About 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid

7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid (PubChem CID 163706868) has the molecular formula C25H24ClFO6 and a molecular weight of 474.91 g/mol. Its IUPAC name is 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid
PubChem CID163706868
Molecular FormulaC25H24ClFO6
Molecular Weight474.91 g/mol
Exact Mass474.12
IUPAC Name7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCC2C=CC(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)=CC2O1
InChIInChI=1S/C25H24ClFO6/c26-21-14-20(32-18-7-4-17(27)5-8-18)9-11-22(21)31-13-1-12-30-19-6-2-16-3-10-23(25(28)29)33-24(16)15-19/h2,4-9,11,14-16,23-24H,1,3,10,12-13H2,(H,28,29)
InChIKeyKFVADVNZQOZSMJ-UHFFFAOYSA-N
XLogP5.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.91
LogP ≤ 55.76
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-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(3R)-pyrrolidin-3-yl]propanamide
CID 124613703
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
2-(2-chloro-4-fluorophenoxy)-1-cyclohexylethanone
CID 115578096
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299393
4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine
CID 173358911
2-[2-(2-chloro-4-phenoxyphenoxy)ethoxy]oxane
CID 10760189
3-[2-chloro-4-(3-fluorophenoxy)phenoxy]propanal
CID 19746302
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid (CID 163706868) is 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid is O=C(O)C1CCC2C=CC(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)=CC2O1.
What is the InChIKey of 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid?
The InChIKey is KFVADVNZQOZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO6/c26-21-14-20(32-18-7-4-17(27)5-8-18)9-11-22(21)31-13-1-12-30-19-6-2-16-3-10-23(25(28)29)33-24(16)15-19/h2,4-9,11,14-16,23-24H,1,3,10,12-13H2,(H,28,29).
What are the key properties of 7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid?
7-[3-[2-chloro-4-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid has a molecular weight of 474.91 g/mol, XLogP of 5.76, 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-(4-fluorophenoxy)phenoxy]propoxy]-3,4,4a,8a-tetrahydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 163706868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).