3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid

C26H30N4O6 — CID 139784073

IUPAC3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCCCc2ncccn2)c(OCCCCCc2ncccn2)c1C(=O)O
InChIInChI=1S/C26H30N4O6/c31-25(32)19-11-12-20(35-17-5-1-3-9-21-27-13-7-14-28-21)24(23(19)26(33)34)36-18-6-2-4-10-22-29-15-8-16-30-22/h7-8,11-16H,1-6,9-10,17-18H2,(H,31,32)(H,33,34)
InChIKeyJVALSAZOCIPICS-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.25
Rot. Bonds16

About 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid

3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid (PubChem CID 139784073) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid.

Molecular Properties

Compound Name3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
PubChem CID139784073
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCCCc2ncccn2)c(OCCCCCc2ncccn2)c1C(=O)O
InChIInChI=1S/C26H30N4O6/c31-25(32)19-11-12-20(35-17-5-1-3-9-21-27-13-7-14-28-21)24(23(19)26(33)34)36-18-6-2-4-10-22-29-15-8-16-30-22/h7-8,11-16H,1-6,9-10,17-18H2,(H,31,32)(H,33,34)
InChIKeyJVALSAZOCIPICS-UHFFFAOYSA-N
XLogP4.25
TPSA144.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-pyridin-3-ylpentoxy)phthalic acid
CID 139784044
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
1-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702048
quinoline-7,8-dicarboxylic acid
CID 19101920
2-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62698186
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
CID 150296044
CID 150296044

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid?
The IUPAC name of 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid (CID 139784073) is 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid.
What is the SMILES notation for 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid?
The canonical SMILES for 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid is O=C(O)c1ccc(OCCCCCc2ncccn2)c(OCCCCCc2ncccn2)c1C(=O)O.
What is the InChIKey of 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid?
The InChIKey is JVALSAZOCIPICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c31-25(32)19-11-12-20(35-17-5-1-3-9-21-27-13-7-14-28-21)24(23(19)26(33)34)36-18-6-2-4-10-22-29-15-8-16-30-22/h7-8,11-16H,1-6,9-10,17-18H2,(H,31,32)(H,33,34).
What are the key properties of 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid?
3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid has a molecular weight of 494.55 g/mol, XLogP of 4.25, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid is sourced from PubChem (CID 139784073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).