methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate

C39H55F5O7 — CID 18544026

IUPACmethyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC)cc1
InChIInChI=1S/C39H55F5O7/c1-37(30-18-20-31(21-19-30)50-27-46-2)26-49-35-25-32(51-28-47-3)22-23-33(35)34(37)17-13-8-6-5-7-11-15-29(36(45)48-4)16-12-9-10-14-24-38(40,41)39(42,43)44/h18-23,25,29,34H,5-17,24,26-28H2,1-4H3
InChIKeyARPHPSDWHZURMO-UHFFFAOYSA-N
MW730.85 g/mol
LogP10.53
Rot. Bonds24

About methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate

methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate (PubChem CID 18544026) has the molecular formula C39H55F5O7 and a molecular weight of 730.85 g/mol. Its IUPAC name is methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate.

Molecular Properties

Compound Namemethyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate
PubChem CID18544026
Molecular FormulaC39H55F5O7
Molecular Weight730.85 g/mol
Exact Mass730.39
IUPAC Namemethyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC)cc1
InChIInChI=1S/C39H55F5O7/c1-37(30-18-20-31(21-19-30)50-27-46-2)26-49-35-25-32(51-28-47-3)22-23-33(35)34(37)17-13-8-6-5-7-11-15-29(36(45)48-4)16-12-9-10-14-24-38(40,41)39(42,43)44/h18-23,25,29,34H,5-17,24,26-28H2,1-4H3
InChIKeyARPHPSDWHZURMO-UHFFFAOYSA-N
XLogP10.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.85
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate?
The IUPAC name of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate (CID 18544026) is methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate.
What is the SMILES notation for methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate?
The canonical SMILES for methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC)cc1.
What is the InChIKey of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate?
The InChIKey is ARPHPSDWHZURMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55F5O7/c1-37(30-18-20-31(21-19-30)50-27-46-2)26-49-35-25-32(51-28-47-3)22-23-33(35)34(37)17-13-8-6-5-7-11-15-29(36(45)48-4)16-12-9-10-14-24-38(40,41)39(42,43)44/h18-23,25,29,34H,5-17,24,26-28H2,1-4H3.
What are the key properties of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate?
methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate has a molecular weight of 730.85 g/mol, XLogP of 10.53, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate is sourced from PubChem (CID 18544026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).