2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

C28H32N2O5 — CID 20602070

IUPAC2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)c(C(C)C)c1
InChIInChI=1S/C28H32N2O5/c1-5-20(6-2)34-21-12-13-25(23(16-21)18(3)4)35-27-14-11-19(17-29-27)15-26(31)30-24-10-8-7-9-22(24)28(32)33/h7-14,16-18,20H,5-6,15H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyHESREZMJRREYCU-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.44
Rot. Bonds11

About 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602070) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602070
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)c(C(C)C)c1
InChIInChI=1S/C28H32N2O5/c1-5-20(6-2)34-21-12-13-25(23(16-21)18(3)4)35-27-14-11-19(17-29-27)15-26(31)30-24-10-8-7-9-22(24)28(32)33/h7-14,16-18,20H,5-6,15H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyHESREZMJRREYCU-UHFFFAOYSA-N
XLogP6.44
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602020
methyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602820
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602078
tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602861
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 91018342
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602028
2-[[2-[6-[6-(5-methylhex-4-enoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602444
2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602417
2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602070) is 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is CCC(CC)Oc1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)c(C(C)C)c1.
What is the InChIKey of 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is HESREZMJRREYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-5-20(6-2)34-21-12-13-25(23(16-21)18(3)4)35-27-14-11-19(17-29-27)15-26(31)30-24-10-8-7-9-22(24)28(32)33/h7-14,16-18,20H,5-6,15H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).