3,5-bis(3-phenylpropoxy)benzoic acid

C25H26O4 — CID 18951534

IUPAC3,5-bis(3-phenylpropoxy)benzoic acid
SMILESO=C(O)c1cc(OCCCc2ccccc2)cc(OCCCc2ccccc2)c1
InChIInChI=1S/C25H26O4/c26-25(27)22-17-23(28-15-7-13-20-9-3-1-4-10-20)19-24(18-22)29-16-8-14-21-11-5-2-6-12-21/h1-6,9-12,17-19H,7-8,13-16H2,(H,26,27)
InChIKeyKFHUPJFJAMMYOM-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.41
Rot. Bonds11

About 3,5-bis(3-phenylpropoxy)benzoic acid

3,5-bis(3-phenylpropoxy)benzoic acid (PubChem CID 18951534) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3,5-bis(3-phenylpropoxy)benzoic acid.

Molecular Properties

Compound Name3,5-bis(3-phenylpropoxy)benzoic acid
PubChem CID18951534
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name3,5-bis(3-phenylpropoxy)benzoic acid
SMILESO=C(O)c1cc(OCCCc2ccccc2)cc(OCCCc2ccccc2)c1
InChIInChI=1S/C25H26O4/c26-25(27)22-17-23(28-15-7-13-20-9-3-1-4-10-20)19-24(18-22)29-16-8-14-21-11-5-2-6-12-21/h1-6,9-12,17-19H,7-8,13-16H2,(H,26,27)
InChIKeyKFHUPJFJAMMYOM-UHFFFAOYSA-N
XLogP5.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
CID 18951535
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
1-[3-butoxy-5-(2-phenylethyl)phenyl]ethanone
CID 122643065

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-phenylpropoxy)benzoic acid?
The IUPAC name of 3,5-bis(3-phenylpropoxy)benzoic acid (CID 18951534) is 3,5-bis(3-phenylpropoxy)benzoic acid.
What is the SMILES notation for 3,5-bis(3-phenylpropoxy)benzoic acid?
The canonical SMILES for 3,5-bis(3-phenylpropoxy)benzoic acid is O=C(O)c1cc(OCCCc2ccccc2)cc(OCCCc2ccccc2)c1.
What is the InChIKey of 3,5-bis(3-phenylpropoxy)benzoic acid?
The InChIKey is KFHUPJFJAMMYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c26-25(27)22-17-23(28-15-7-13-20-9-3-1-4-10-20)19-24(18-22)29-16-8-14-21-11-5-2-6-12-21/h1-6,9-12,17-19H,7-8,13-16H2,(H,26,27).
What are the key properties of 3,5-bis(3-phenylpropoxy)benzoic acid?
3,5-bis(3-phenylpropoxy)benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-phenylpropoxy)benzoic acid is sourced from PubChem (CID 18951534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).