4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid

C23H26O7 — CID 68502358

IUPAC4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
SMILESCCCC(OC(=O)OC(CCC)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26O7/c1-3-5-19(15-7-11-17(12-8-15)21(24)25)29-23(28)30-20(6-4-2)16-9-13-18(14-10-16)22(26)27/h7-14,19-20H,3-6H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyQWDFDPQJYOLHPU-UHFFFAOYSA-N
MW414.45 g/mol
LogP5.62
Rot. Bonds10

About 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid

4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid (PubChem CID 68502358) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
PubChem CID68502358
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
SMILESCCCC(OC(=O)OC(CCC)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26O7/c1-3-5-19(15-7-11-17(12-8-15)21(24)25)29-23(28)30-20(6-4-2)16-9-13-18(14-10-16)22(26)27/h7-14,19-20H,3-6H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyQWDFDPQJYOLHPU-UHFFFAOYSA-N
XLogP5.62
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(1-carboxypentan-2-yl)benzoic acid
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1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
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CID 134941596
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CID 14675895
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CID 14473433
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
4-(1-trimethylsilyloctyl)benzoic acid
CID 19763849
4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid?
The IUPAC name of 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid (CID 68502358) is 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid.
What is the SMILES notation for 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid?
The canonical SMILES for 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid is CCCC(OC(=O)OC(CCC)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid?
The InChIKey is QWDFDPQJYOLHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-3-5-19(15-7-11-17(12-8-15)21(24)25)29-23(28)30-20(6-4-2)16-9-13-18(14-10-16)22(26)27/h7-14,19-20H,3-6H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid?
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid has a molecular weight of 414.45 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid is sourced from PubChem (CID 68502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).