3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid

C37H34O6 — CID 18951535

IUPAC3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
SMILESO=C(O)c1cc(OCCCOc2cccc(-c3ccccc3)c2)cc(OCCCOc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C37H34O6/c38-37(39)32-25-35(42-21-9-19-40-33-17-7-15-30(23-33)28-11-3-1-4-12-28)27-36(26-32)43-22-10-20-41-34-18-8-16-31(24-34)29-13-5-2-6-14-29/h1-8,11-18,23-27H,9-10,19-22H2,(H,38,39)
InChIKeyOQNXSPPXSAGOKV-UHFFFAOYSA-N
MW574.67 g/mol
LogP8.41
Rot. Bonds15

About 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid

3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid (PubChem CID 18951535) has the molecular formula C37H34O6 and a molecular weight of 574.67 g/mol. Its IUPAC name is 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
PubChem CID18951535
Molecular FormulaC37H34O6
Molecular Weight574.67 g/mol
Exact Mass574.24
IUPAC Name3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
SMILESO=C(O)c1cc(OCCCOc2cccc(-c3ccccc3)c2)cc(OCCCOc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C37H34O6/c38-37(39)32-25-35(42-21-9-19-40-33-17-7-15-30(23-33)28-11-3-1-4-12-28)27-36(26-32)43-22-10-20-41-34-18-8-16-31(24-34)29-13-5-2-6-14-29/h1-8,11-18,23-27H,9-10,19-22H2,(H,38,39)
InChIKeyOQNXSPPXSAGOKV-UHFFFAOYSA-N
XLogP8.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 58.41
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

3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
6-(3-phenylphenoxy)hexan-1-ol
CID 15006942
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
methyl 2-[3-(3-phenylphenoxy)propoxy]benzoate
CID 57078179
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
N-[[3-[4-(3-phenylphenoxy)butoxy]phenyl]methyl]benzamide
CID 173183634
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid?
The IUPAC name of 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid (CID 18951535) is 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid?
The canonical SMILES for 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid is O=C(O)c1cc(OCCCOc2cccc(-c3ccccc3)c2)cc(OCCCOc2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid?
The InChIKey is OQNXSPPXSAGOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O6/c38-37(39)32-25-35(42-21-9-19-40-33-17-7-15-30(23-33)28-11-3-1-4-12-28)27-36(26-32)43-22-10-20-41-34-18-8-16-31(24-34)29-13-5-2-6-14-29/h1-8,11-18,23-27H,9-10,19-22H2,(H,38,39).
What are the key properties of 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid?
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid has a molecular weight of 574.67 g/mol, XLogP of 8.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid is sourced from PubChem (CID 18951535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).