2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid

C40H47F5O10 — CID 22033265

IUPAC2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCCC(CCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C40H47F5O10/c1-37(28-11-15-30(16-12-28)54-25-50-2)24-53-34-23-31(55-26-51-3)17-18-32(34)33(37)8-5-4-7-27-9-13-29(14-10-27)52-22-21-38(35(46)47,36(48)49)19-6-20-39(41,42)40(43,44)45/h9-18,23,33H,4-8,19-22,24-26H2,1-3H3,(H,46,47)(H,48,49)
InChIKeyAHJKALPVPWPPGR-UHFFFAOYSA-N
MW782.80 g/mol
LogP8.79
Rot. Bonds22

About 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid

2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid (PubChem CID 22033265) has the molecular formula C40H47F5O10 and a molecular weight of 782.80 g/mol. Its IUPAC name is 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
PubChem CID22033265
Molecular FormulaC40H47F5O10
Molecular Weight782.80 g/mol
Exact Mass782.31
IUPAC Name2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCCC(CCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C40H47F5O10/c1-37(28-11-15-30(16-12-28)54-25-50-2)24-53-34-23-31(55-26-51-3)17-18-32(34)33(37)8-5-4-7-27-9-13-29(14-10-27)52-22-21-38(35(46)47,36(48)49)19-6-20-39(41,42)40(43,44)45/h9-18,23,33H,4-8,19-22,24-26H2,1-3H3,(H,46,47)(H,48,49)
InChIKeyAHJKALPVPWPPGR-UHFFFAOYSA-N
XLogP8.79
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
The IUPAC name of 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid (CID 22033265) is 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid.
What is the SMILES notation for 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
The canonical SMILES for 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCCC(CCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
The InChIKey is AHJKALPVPWPPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F5O10/c1-37(28-11-15-30(16-12-28)54-25-50-2)24-53-34-23-31(55-26-51-3)17-18-32(34)33(37)8-5-4-7-27-9-13-29(14-10-27)52-22-21-38(35(46)47,36(48)49)19-6-20-39(41,42)40(43,44)45/h9-18,23,33H,4-8,19-22,24-26H2,1-3H3,(H,46,47)(H,48,49).
What are the key properties of 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid has a molecular weight of 782.80 g/mol, XLogP of 8.79, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid is sourced from PubChem (CID 22033265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).