3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid

C37H48O6 — CID 18646103

IUPAC3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(OC[C@H](C)OC(=O)CCCCCC)cc2)cc1
InChIInChI=1S/C37H48O6/c1-4-6-8-10-11-13-25-41-32-20-15-29(16-21-32)34-24-19-31(37(39)40)26-35(34)30-17-22-33(23-18-30)42-27-28(3)43-36(38)14-12-9-7-5-2/h15-24,26,28H,4-14,25,27H2,1-3H3,(H,39,40)/t28-/m0/s1
InChIKeyDJMMRFOXTJYCNV-NDEPHWFRSA-N
MW588.79 g/mol
LogP9.74
Rot. Bonds20

About 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid

3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid (PubChem CID 18646103) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
PubChem CID18646103
Molecular FormulaC37H48O6
Molecular Weight588.79 g/mol
Exact Mass588.35
IUPAC Name3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(OC[C@H](C)OC(=O)CCCCCC)cc2)cc1
InChIInChI=1S/C37H48O6/c1-4-6-8-10-11-13-25-41-32-20-15-29(16-21-32)34-24-19-31(37(39)40)26-35(34)30-17-22-33(23-18-30)42-27-28(3)43-36(38)14-12-9-7-5-2/h15-24,26,28H,4-14,25,27H2,1-3H3,(H,39,40)/t28-/m0/s1
InChIKeyDJMMRFOXTJYCNV-NDEPHWFRSA-N
XLogP9.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
CID 70366354
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
CID 139693861
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
CID 139693837
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210
1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
CID 139693777

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid?
The IUPAC name of 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid (CID 18646103) is 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid.
What is the SMILES notation for 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid?
The canonical SMILES for 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(OC[C@H](C)OC(=O)CCCCCC)cc2)cc1.
What is the InChIKey of 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid?
The InChIKey is DJMMRFOXTJYCNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H48O6/c1-4-6-8-10-11-13-25-41-32-20-15-29(16-21-32)34-24-19-31(37(39)40)26-35(34)30-17-22-33(23-18-30)42-27-28(3)43-36(38)14-12-9-7-5-2/h15-24,26,28H,4-14,25,27H2,1-3H3,(H,39,40)/t28-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid?
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid has a molecular weight of 588.79 g/mol, XLogP of 9.74, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 18646103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).