5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid

C32H35NO5 — CID 11318246

IUPAC5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCCC#Cc1ccc(CN(C(=O)COc2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H35NO5/c1-2-3-4-5-6-7-8-10-13-25-16-18-26(19-17-25)23-33(27-20-21-30(34)29(22-27)32(36)37)31(35)24-38-28-14-11-9-12-15-28/h9,11-12,14-22,34H,2-8,23-24H2,1H3,(H,36,37)
InChIKeyAAYWYGRJTMLQQK-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.80
Rot. Bonds13

About 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid

5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid (PubChem CID 11318246) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
PubChem CID11318246
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCCC#Cc1ccc(CN(C(=O)COc2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C32H35NO5/c1-2-3-4-5-6-7-8-10-13-25-16-18-26(19-17-25)23-33(27-20-21-30(34)29(22-27)32(36)37)31(35)24-38-28-14-11-9-12-15-28/h9,11-12,14-22,34H,2-8,23-24H2,1H3,(H,36,37)
InChIKeyAAYWYGRJTMLQQK-UHFFFAOYSA-N
XLogP6.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 11477254
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
CID 141074395
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]benzoic acid
CID 2310232
tridec-1-ynylbenzene
CID 19991064
5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
CID 141074561

Frequently Asked Questions

What is the IUPAC name of 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid (CID 11318246) is 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid is CCCCCCCCC#Cc1ccc(CN(C(=O)COc2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid?
The InChIKey is AAYWYGRJTMLQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-2-3-4-5-6-7-8-10-13-25-16-18-26(19-17-25)23-33(27-20-21-30(34)29(22-27)32(36)37)31(35)24-38-28-14-11-9-12-15-28/h9,11-12,14-22,34H,2-8,23-24H2,1H3,(H,36,37).
What are the key properties of 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid?
5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid has a molecular weight of 513.63 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 11318246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).