2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane

C25H30O5 — CID 23045789

IUPAC2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
SMILESC.O=C(O)Cc1ccc2cc(OCCCCCCc3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C24H26O5.CH4/c25-22-11-7-17(14-23(22)26)5-3-1-2-4-12-29-21-10-9-19-13-18(15-24(27)28)6-8-20(19)16-21;/h6-11,13-14,16,25-26H,1-5,12,15H2,(H,27,28);1H4
InChIKeyUWKRGCQHIAEIDG-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.70
Rot. Bonds10

About 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane

2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane (PubChem CID 23045789) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
PubChem CID23045789
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
SMILESC.O=C(O)Cc1ccc2cc(OCCCCCCc3ccc(O)c(O)c3)ccc2c1
InChIInChI=1S/C24H26O5.CH4/c25-22-11-7-17(14-23(22)26)5-3-1-2-4-12-29-21-10-9-19-13-18(15-24(27)28)6-8-20(19)16-21;/h6-11,13-14,16,25-26H,1-5,12,15H2,(H,27,28);1H4
InChIKeyUWKRGCQHIAEIDG-UHFFFAOYSA-N
XLogP5.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.70
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

(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 15086676
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate
CID 54294871
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
CID 23121570
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
(6-octylnaphthalen-2-yl) acetate
CID 23026286

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane?
The IUPAC name of 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane (CID 23045789) is 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane.
What is the SMILES notation for 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane?
The canonical SMILES for 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane is C.O=C(O)Cc1ccc2cc(OCCCCCCc3ccc(O)c(O)c3)ccc2c1.
What is the InChIKey of 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane?
The InChIKey is UWKRGCQHIAEIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5.CH4/c25-22-11-7-17(14-23(22)26)5-3-1-2-4-12-29-21-10-9-19-13-18(15-24(27)28)6-8-20(19)16-21;/h6-11,13-14,16,25-26H,1-5,12,15H2,(H,27,28);1H4.
What are the key properties of 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane?
2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane has a molecular weight of 410.51 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane is sourced from PubChem (CID 23045789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).