[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal

C40H54F2O5 — CID 145411489

IUPAC[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C)C(=O)OCC(CO)c1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2)c(F)c1.C=C(C=O)CO
InChIInChI=1S/C36H48F2O3.C4H6O2/c1-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)32-19-17-30(21-35(32)38)33-18-16-29(20-34(33)37)31(22-39)23-41-36(40)24(2)3;1-4(2-5)3-6/h16-21,25-28,31,39H,2,4-15,22-23H2,1,3H3;2,6H,1,3H2
InChIKeyMRGQCNFAKGSVIK-UHFFFAOYSA-N
MW652.86 g/mol
LogP9.22
Rot. Bonds14

About [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal

[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal (PubChem CID 145411489) has the molecular formula C40H54F2O5 and a molecular weight of 652.86 g/mol. Its IUPAC name is [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal.

Molecular Properties

Compound Name[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
PubChem CID145411489
Molecular FormulaC40H54F2O5
Molecular Weight652.86 g/mol
Exact Mass652.39
IUPAC Name[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
SMILESC=C(C)C(=O)OCC(CO)c1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2)c(F)c1.C=C(C=O)CO
InChIInChI=1S/C36H48F2O3.C4H6O2/c1-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)32-19-17-30(21-35(32)38)33-18-16-29(20-34(33)37)31(22-39)23-41-36(40)24(2)3;1-4(2-5)3-6/h16-21,25-28,31,39H,2,4-15,22-23H2,1,3H3;2,6H,1,3H2
InChIKeyMRGQCNFAKGSVIK-UHFFFAOYSA-N
XLogP9.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148
[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244816
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[4-(4-pentylcyclohexyl)cyclohexyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411699
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411675
[4-[2,6-difluoro-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]phenyl]-7-hydroxyheptyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411831
[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246807
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 142282099
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[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-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The IUPAC name of [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal (CID 145411489) is [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal.
What is the SMILES notation for [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The canonical SMILES for [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal is C=C(C)C(=O)OCC(CO)c1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)c(F)c2)c(F)c1.C=C(C=O)CO.
What is the InChIKey of [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
The InChIKey is MRGQCNFAKGSVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2O3.C4H6O2/c1-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)32-19-17-30(21-35(32)38)33-18-16-29(20-34(33)37)31(22-39)23-41-36(40)24(2)3;1-4(2-5)3-6/h16-21,25-28,31,39H,2,4-15,22-23H2,1,3H3;2,6H,1,3H2.
What are the key properties of [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal?
[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal has a molecular weight of 652.86 g/mol, XLogP of 9.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal is sourced from PubChem (CID 145411489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).