2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid

C25H27NO5 — CID 56596412

IUPAC2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid
SMILESCCCCCC(O)c1ccc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1
InChIInChI=1S/C25H27NO5/c1-2-3-4-11-23(27)18-12-13-21-17(14-18)7-5-10-22(21)25(30)26-19-8-6-9-20(15-19)31-16-24(28)29/h5-10,12-15,23,27H,2-4,11,16H2,1H3,(H,26,30)(H,28,29)
InChIKeyZAVFPSJWPMIFOT-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.17
Rot. Bonds10

About 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid

2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid (PubChem CID 56596412) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid
PubChem CID56596412
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid
SMILESCCCCCC(O)c1ccc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1
InChIInChI=1S/C25H27NO5/c1-2-3-4-11-23(27)18-12-13-21-17(14-18)7-5-10-22(21)25(30)26-19-8-6-9-20(15-19)31-16-24(28)29/h5-10,12-15,23,27H,2-4,11,16H2,1H3,(H,26,30)(H,28,29)
InChIKeyZAVFPSJWPMIFOT-UHFFFAOYSA-N
XLogP5.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(7-methylnaphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 66661015
2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid
CID 56596415
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
CID 70503675
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
N-(3-hexoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 17094817
1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
CID 21288508
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-anilino-N-(3-hexoxyphenyl)benzamide
CID 54784866
2-[3-[[3-(ethylamino)-2-methylpropanoyl]amino]phenoxy]acetic acid
CID 63771678
ethyl 2-[3-[(3-phenylnaphthalene-1-carbonyl)amino]phenoxy]acetate
CID 131735213
2-fluoro-N-(3-hexoxyphenyl)benzamide
CID 17094825
N-(3-heptoxyphenyl)-4-propan-2-ylbenzamide
CID 17177482

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid (CID 56596412) is 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid is CCCCCC(O)c1ccc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1.
What is the InChIKey of 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is ZAVFPSJWPMIFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-2-3-4-11-23(27)18-12-13-21-17(14-18)7-5-10-22(21)25(30)26-19-8-6-9-20(15-19)31-16-24(28)29/h5-10,12-15,23,27H,2-4,11,16H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid?
2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 421.49 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 56596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).