3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid

C31H35FO4 — CID 154442481

IUPAC3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid
SMILESCCCc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(C(=O)O[C@H](C)CC(CC)CC)c(F)c2)cc1
InChIInChI=1S/C31H35FO4/c1-5-8-22-9-11-23(12-10-22)26-15-14-25(30(33)34)18-28(26)24-13-16-27(29(32)19-24)31(35)36-20(4)17-21(6-2)7-3/h9-16,18-21H,5-8,17H2,1-4H3,(H,33,34)/t20-/m1/s1
InChIKeyHVQADFBYQHEYIY-HXUWFJFHSA-N
MW490.62 g/mol
LogP8.18
Rot. Bonds11

About 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid

3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid (PubChem CID 154442481) has the molecular formula C31H35FO4 and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid
PubChem CID154442481
Molecular FormulaC31H35FO4
Molecular Weight490.62 g/mol
Exact Mass490.25
IUPAC Name3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid
SMILESCCCc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(C(=O)O[C@H](C)CC(CC)CC)c(F)c2)cc1
InChIInChI=1S/C31H35FO4/c1-5-8-22-9-11-23(12-10-22)26-15-14-25(30(33)34)18-28(26)24-13-16-27(29(32)19-24)31(35)36-20(4)17-21(6-2)7-3/h9-16,18-21H,5-8,17H2,1-4H3,(H,33,34)/t20-/m1/s1
InChIKeyHVQADFBYQHEYIY-HXUWFJFHSA-N
XLogP8.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
CID 53228416
4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid
CID 53228380
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate
CID 142769953
methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid?
The IUPAC name of 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid (CID 154442481) is 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid?
The canonical SMILES for 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid is CCCc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(C(=O)O[C@H](C)CC(CC)CC)c(F)c2)cc1.
What is the InChIKey of 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid?
The InChIKey is HVQADFBYQHEYIY-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35FO4/c1-5-8-22-9-11-23(12-10-22)26-15-14-25(30(33)34)18-28(26)24-13-16-27(29(32)19-24)31(35)36-20(4)17-21(6-2)7-3/h9-16,18-21H,5-8,17H2,1-4H3,(H,33,34)/t20-/m1/s1.
What are the key properties of 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid?
3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid has a molecular weight of 490.62 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid is sourced from PubChem (CID 154442481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).