3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate (PubChem CID 162428540) has the molecular formula C53H75FO7 and a molecular weight of 843.17 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate.

Molecular Properties

Compound Name	3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
PubChem CID	162428540
Molecular Formula	C53H75FO7
Molecular Weight	843.17 g/mol
Exact Mass	842.55
IUPAC Name	3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
SMILES	C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(C)C)c1OCCC(CO)(CO)CCC
InChI	InChI=1S/C53H75FO7/c1-8-11-12-15-39-18-20-41(21-19-39)42-22-25-48(49(54)34-42)43-23-24-47(40(10-3)31-43)46-32-44(16-13-28-60-51(57)37(4)5)50(59-30-27-53(35-55,36-56)26-9-2)45(33-46)17-14-29-61-52(58)38(6)7/h22-25,31-34,38-39,41,55-56H,4,8-21,26-30,35-36H2,1-3,5-7H3
InChIKey	YNZRTYSAMTZTFN-UHFFFAOYSA-N
XLogP	12.30
TPSA	102.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	26
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate (CID 162428540) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate.

What is the SMILES notation for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(C)C)c1OCCC(CO)(CO)CCC.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

The InChIKey is YNZRTYSAMTZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75FO7/c1-8-11-12-15-39-18-20-41(21-19-39)42-22-25-48(49(54)34-42)43-23-24-47(40(10-3)31-43)46-32-44(16-13-28-60-51(57)37(4)5)50(59-30-27-53(35-55,36-56)26-9-2)45(33-46)17-14-29-61-52(58)38(6)7/h22-25,31-34,38-39,41,55-56H,4,8-21,26-30,35-36H2,1-3,5-7H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate?

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate has a molecular weight of 843.17 g/mol, XLogP of 12.30, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate is sourced from PubChem (CID 162428540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).