trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid

C33H47FO3 — CID 18649618

IUPACtrans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCOC(CCC)CCC[C@@H]1CC[C@](C(=O)O)(c2ccc(-c3ccccc3)cc2)CC1F
InChIInChI=1S/C33H47FO3/c1-3-5-6-7-11-24-37-30(13-4-2)17-12-16-28-22-23-33(32(35)36,25-31(28)34)29-20-18-27(19-21-29)26-14-9-8-10-15-26/h8-10,14-15,18-21,28,30-31H,3-7,11-13,16-17,22-25H2,1-2H3,(H,35,36)/t28-,30?,31?,33-/m1/s1
InChIKeyYKXQGNMGFPXCQJ-KEWVWNMTSA-N
MW510.73 g/mol
LogP9.14
Rot. Bonds16

About trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid

trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 18649618) has the molecular formula C33H47FO3 and a molecular weight of 510.73 g/mol. Its IUPAC name is trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid
PubChem CID18649618
Molecular FormulaC33H47FO3
Molecular Weight510.73 g/mol
Exact Mass510.35
IUPAC Nametrans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCOC(CCC)CCC[C@@H]1CC[C@](C(=O)O)(c2ccc(-c3ccccc3)cc2)CC1F
InChIInChI=1S/C33H47FO3/c1-3-5-6-7-11-24-37-30(13-4-2)17-12-16-28-22-23-33(32(35)36,25-31(28)34)29-20-18-27(19-21-29)26-14-9-8-10-15-26/h8-10,14-15,18-21,28,30-31H,3-7,11-13,16-17,22-25H2,1-2H3,(H,35,36)/t28-,30?,31?,33-/m1/s1
InChIKeyYKXQGNMGFPXCQJ-KEWVWNMTSA-N
XLogP9.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Biphenylylacetic acid ethyl ester
CID 26436
Jnj-40418677
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Fluenetil
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(-)-Menthyl phenylacetate
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Xenbucin
CID 13737
4-Methyl-alpha-(4-methylphenyl)benzeneacetic acid
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2-(4,4''-Bis-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-4-methyl-pentanoic acid
CID 51039236
(R)-2-(4,4''-bis-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-4-methyl-pentanoic acid
CID 58003529
4-Methyl-2-(3,5,4''-tris-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-pentanoic acid
CID 59004777
Xenyhexenic Acid
CID 6436176
2-Methyl-2-(4-phenylphenyl)propanoic acid
CID 288877
1-Methylethyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 11139492

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid (CID 18649618) is trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid is CCCCCCCOC(CCC)CCC[C@@H]1CC[C@](C(=O)O)(c2ccc(-c3ccccc3)cc2)CC1F.
What is the InChIKey of trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is YKXQGNMGFPXCQJ-KEWVWNMTSA-N. The full InChI is InChI=1S/C33H47FO3/c1-3-5-6-7-11-24-37-30(13-4-2)17-12-16-28-22-23-33(32(35)36,25-31(28)34)29-20-18-27(19-21-29)26-14-9-8-10-15-26/h8-10,14-15,18-21,28,30-31H,3-7,11-13,16-17,22-25H2,1-2H3,(H,35,36)/t28-,30?,31?,33-/m1/s1.
What are the key properties of trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid?
trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 510.73 g/mol, XLogP of 9.14, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18649618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).