(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid

C25H28O5 — CID 15086676

IUPAC(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc2cc(OCCCCCCc3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C25H28O5/c1-17(25(28)29)19-8-9-21-16-22(11-10-20(21)15-19)30-13-5-3-2-4-6-18-7-12-23(26)24(27)14-18/h7-12,14-17,26-27H,2-6,13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyDZDMLHURVBARLF-KRWDZBQOSA-N
MW408.49 g/mol
LogP5.62
Rot. Bonds10

About (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid

(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid (PubChem CID 15086676) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
PubChem CID15086676
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc2cc(OCCCCCCc3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C25H28O5/c1-17(25(28)29)19-8-9-21-16-22(11-10-20(21)15-19)30-13-5-3-2-4-6-18-7-12-23(26)24(27)14-18/h7-12,14-17,26-27H,2-6,13H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyDZDMLHURVBARLF-KRWDZBQOSA-N
XLogP5.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
CID 23045789
(2R)-2-[6-[6-(2,3-dihydroxy-4-propan-2-ylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 70361251
(2S)-2-[6-[6-(3,4-dihydroxy-2,5-dimethylphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 18639931
ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
CID 15086674
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid (CID 15086676) is (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid is C[C@H](C(=O)O)c1ccc2cc(OCCCCCCc3ccc(O)c(O)c3)ccc2c1.
What is the InChIKey of (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is DZDMLHURVBARLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28O5/c1-17(25(28)29)19-8-9-21-16-22(11-10-20(21)15-19)30-13-5-3-2-4-6-18-7-12-23(26)24(27)14-18/h7-12,14-17,26-27H,2-6,13H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid?
(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 408.49 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 15086676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).