2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C31H36N2O5 — CID 20602163

IUPAC2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(C)(C)C1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1
InChIInChI=1S/C31H36N2O5/c1-4-31(2,3)22-10-12-23(13-11-22)37-24-14-16-25(17-15-24)38-29-18-9-21(20-32-29)19-28(34)33-27-8-6-5-7-26(27)30(35)36/h5-9,14-18,20,22-23H,4,10-13,19H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyYKYZSMKLQIVZSI-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.13
Rot. Bonds10

About 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602163) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602163
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(C)(C)C1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1
InChIInChI=1S/C31H36N2O5/c1-4-31(2,3)22-10-12-23(13-11-22)37-24-14-16-25(17-15-24)38-29-18-9-21(20-32-29)19-28(34)33-27-8-6-5-7-26(27)30(35)36/h5-9,14-18,20,22-23H,4,10-13,19H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyYKYZSMKLQIVZSI-UHFFFAOYSA-N
XLogP7.13
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825
2-[({6-[4-(Tert-butyl)phenoxy]-3-pyridinyl}amino)carbonyl]benzoic acid
CID 2814281
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 10648889
(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid
CID 10695518
(S)-3-{4-[(2-Phenoxy-pyridine-3-carbonyl)-amino]-phenyl}-2-[(1-phenyl-cyclopentanecarbonyl)-amino]-propionic acid
CID 44291565
(R)-2-acetamido-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenoxy)benzoic acid
CID 44579650
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584601
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-3-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584602
2-methyl-3-[6-[4-(trifluoromethoxy)phenoxy]-3-pyridyl]-1H-quinolin-4-one
CID 90676104
2-Methyl-6-[(2-phenoxypyridine-3-carbonyl)amino]benzoic acid
CID 2812516
3-(4-(1-((6-(4-Isobutylphenyl)pyridin-3-YL)oxy)butyl)benzamido)propanoic acid
CID 11677234

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602163) is 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is CCC(C)(C)C1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1.
What is the InChIKey of 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is YKYZSMKLQIVZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-4-31(2,3)22-10-12-23(13-11-22)37-24-14-16-25(17-15-24)38-29-18-9-21(20-32-29)19-28(34)33-27-8-6-5-7-26(27)30(35)36/h5-9,14-18,20,22-23H,4,10-13,19H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 516.64 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-[4-(2-methylbutan-2-yl)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).