[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate

C42H51F3O6 — CID 145411920

IUPAC[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(=O)OCC(CCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)c(F)c3F)c(F)c2)CC1)COC(=O)[C@@H](C)CO
InChIInChI=1S/C42H51F3O6/c1-4-5-6-7-29-12-16-33(17-13-29)35-20-21-37(40(45)39(35)44)36-19-18-34(22-38(36)43)32-14-10-30(11-15-32)8-9-31(25-50-41(48)27(2)23-46)26-51-42(49)28(3)24-47/h12-13,16-22,28,30-32,46-47H,2,4-11,14-15,23-26H2,1,3H3/t28-,30?,31?,32?/m0/s1
InChIKeyVRHPVYXZLMNQEF-HNBAYLHISA-N
MW708.86 g/mol
LogP9.10
Rot. Bonds18

About [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate

[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate (PubChem CID 145411920) has the molecular formula C42H51F3O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
PubChem CID145411920
Molecular FormulaC42H51F3O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Name[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(=O)OCC(CCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)c(F)c3F)c(F)c2)CC1)COC(=O)[C@@H](C)CO
InChIInChI=1S/C42H51F3O6/c1-4-5-6-7-29-12-16-33(17-13-29)35-20-21-37(40(45)39(35)44)36-19-18-34(22-38(36)43)32-14-10-30(11-15-32)8-9-31(25-50-41(48)27(2)23-46)26-51-42(49)28(3)24-47/h12-13,16-22,28,30-32,46-47H,2,4-11,14-15,23-26H2,1,3H3/t28-,30?,31?,32?/m0/s1
InChIKeyVRHPVYXZLMNQEF-HNBAYLHISA-N
XLogP9.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 59.10
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'}

Analyze [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate with MolForge

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Related Compounds

[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
CID 158194890
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[2-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529404
[(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate
CID 145412060
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate?
The IUPAC name of [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate (CID 145411920) is [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate is C=C(CO)C(=O)OCC(CCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)c(F)c3F)c(F)c2)CC1)COC(=O)[C@@H](C)CO.
What is the InChIKey of [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate?
The InChIKey is VRHPVYXZLMNQEF-HNBAYLHISA-N. The full InChI is InChI=1S/C42H51F3O6/c1-4-5-6-7-29-12-16-33(17-13-29)35-20-21-37(40(45)39(35)44)36-19-18-34(22-38(36)43)32-14-10-30(11-15-32)8-9-31(25-50-41(48)27(2)23-46)26-51-42(49)28(3)24-47/h12-13,16-22,28,30-32,46-47H,2,4-11,14-15,23-26H2,1,3H3/t28-,30?,31?,32?/m0/s1.
What are the key properties of [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate?
[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate has a molecular weight of 708.86 g/mol, XLogP of 9.10, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 145411920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).