[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

C30H43FO6 — CID 134246807

IUPAC[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCC2CCC(CCCCC)CC2)c(F)c1
InChIInChI=1S/C30H43FO6/c1-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-15-26(16-28(25)31)27(19-36-29(34)21(2)17-32)20-37-30(35)22(3)18-33/h14-16,23-24,27,32-33H,2-13,17-20H2,1H3
InChIKeyLNUJCQFINNPXMW-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.41
Rot. Bonds16

About [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246807) has the molecular formula C30H43FO6 and a molecular weight of 518.67 g/mol. Its IUPAC name is [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246807
Molecular FormulaC30H43FO6
Molecular Weight518.67 g/mol
Exact Mass518.30
IUPAC Name[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCC2CCC(CCCCC)CC2)c(F)c1
InChIInChI=1S/C30H43FO6/c1-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-15-26(16-28(25)31)27(19-36-29(34)21(2)17-32)20-37-30(35)22(3)18-33/h14-16,23-24,27,32-33H,2-13,17-20H2,1H3
InChIKeyLNUJCQFINNPXMW-UHFFFAOYSA-N
XLogP5.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246600
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245052
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244451
[4-[1-(3-hydroxy-2-methylpropanoyl)oxy-3-[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 142282152
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711140
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246807) is [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCC2CCC(CCCCC)CC2)c(F)c1.
What is the InChIKey of [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is LNUJCQFINNPXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO6/c1-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-15-26(16-28(25)31)27(19-36-29(34)21(2)17-32)20-37-30(35)22(3)18-33/h14-16,23-24,27,32-33H,2-13,17-20H2,1H3.
What are the key properties of [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 518.67 g/mol, XLogP of 5.41, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).