3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid

C28H32N2O6 — CID 139784044

IUPAC3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCCCc2cccnc2)c(OCCCCCc2cccnc2)c1C(=O)O
InChIInChI=1S/C28H32N2O6/c31-27(32)23-13-14-24(35-17-5-1-3-9-21-11-7-15-29-19-21)26(25(23)28(33)34)36-18-6-2-4-10-22-12-8-16-30-20-22/h7-8,11-16,19-20H,1-6,9-10,17-18H2,(H,31,32)(H,33,34)
InChIKeyCLQPFWIFJJIAOQ-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.46
Rot. Bonds16

About 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid

3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid (PubChem CID 139784044) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid.

Molecular Properties

Compound Name3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
PubChem CID139784044
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCCCc2cccnc2)c(OCCCCCc2cccnc2)c1C(=O)O
InChIInChI=1S/C28H32N2O6/c31-27(32)23-13-14-24(35-17-5-1-3-9-21-11-7-15-29-19-21)26(25(23)28(33)34)36-18-6-2-4-10-22-12-8-16-30-20-22/h7-8,11-16,19-20H,1-6,9-10,17-18H2,(H,31,32)(H,33,34)
InChIKeyCLQPFWIFJJIAOQ-UHFFFAOYSA-N
XLogP5.46
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048
3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
CID 139784073
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987
4-amino-2-(2-pyridin-3-ylethoxy)benzoic acid
CID 106954787
3-chloro-4-(2-pyridin-3-ylethoxy)benzoic acid
CID 63264927
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
4-methyl-3-(2-pyridin-3-ylethoxy)benzoic acid
CID 63264970
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
CID 147752746
8-pyridin-3-yloctan-1-ol
CID 11830623

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid?
The IUPAC name of 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid (CID 139784044) is 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid.
What is the SMILES notation for 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid?
The canonical SMILES for 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid is O=C(O)c1ccc(OCCCCCc2cccnc2)c(OCCCCCc2cccnc2)c1C(=O)O.
What is the InChIKey of 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid?
The InChIKey is CLQPFWIFJJIAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c31-27(32)23-13-14-24(35-17-5-1-3-9-21-11-7-15-29-19-21)26(25(23)28(33)34)36-18-6-2-4-10-22-12-8-16-30-20-22/h7-8,11-16,19-20H,1-6,9-10,17-18H2,(H,31,32)(H,33,34).
What are the key properties of 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid?
3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid has a molecular weight of 492.57 g/mol, XLogP of 5.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid is sourced from PubChem (CID 139784044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).