2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

C27H28N2O5 — CID 20602028

IUPAC2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCc1c(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cccc1OC1CCCCC1
InChIInChI=1S/C27H28N2O5/c1-18-23(33-20-8-3-2-4-9-20)12-7-13-24(18)34-26-15-14-19(17-28-26)16-25(30)29-22-11-6-5-10-21(22)27(31)32/h5-7,10-15,17,20H,2-4,8-9,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyGXQPBYGNNLBYJJ-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.77
Rot. Bonds8

About 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602028) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602028
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCc1c(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cccc1OC1CCCCC1
InChIInChI=1S/C27H28N2O5/c1-18-23(33-20-8-3-2-4-9-20)12-7-13-24(18)34-26-15-14-19(17-28-26)16-25(30)29-22-11-6-5-10-21(22)27(31)32/h5-7,10-15,17,20H,2-4,8-9,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyGXQPBYGNNLBYJJ-UHFFFAOYSA-N
XLogP5.77
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-[4-(3-hydroxycyclohexyl)oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602156
2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602285
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196
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
2-[[2-[6-[4-[(2S)-2-(methoxycarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111594
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20781027
2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602020
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602028) is 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is Cc1c(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cccc1OC1CCCCC1.
What is the InChIKey of 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is GXQPBYGNNLBYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-23(33-20-8-3-2-4-9-20)12-7-13-24(18)34-26-15-14-19(17-28-26)16-25(30)29-22-11-6-5-10-21(22)27(31)32/h5-7,10-15,17,20H,2-4,8-9,16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 460.53 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(3-cyclohexyloxy-2-methylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).