butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate

C22H22O6 — CID 132553399

IUPACbutyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate
SMILESCCCCOC(=O)c1c(O)ccc(O)c1-c1c(O)ccc2ccc(OC)cc12
InChIInChI=1S/C22H22O6/c1-3-4-11-28-22(26)21-18(25)10-9-17(24)20(21)19-15-12-14(27-2)7-5-13(15)6-8-16(19)23/h5-10,12,23-25H,3-4,11H2,1-2H3
InChIKeyMAVPDABCJKFYRG-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.59
Rot. Bonds6

About butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate

butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate (PubChem CID 132553399) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate
PubChem CID132553399
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namebutyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate
SMILESCCCCOC(=O)c1c(O)ccc(O)c1-c1c(O)ccc2ccc(OC)cc12
InChIInChI=1S/C22H22O6/c1-3-4-11-28-22(26)21-18(25)10-9-17(24)20(21)19-15-12-14(27-2)7-5-13(15)6-8-16(19)23/h5-10,12,23-25H,3-4,11H2,1-2H3
InChIKeyMAVPDABCJKFYRG-UHFFFAOYSA-N
XLogP4.59
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate
CID 118121817
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
CID 176829282
butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate
CID 174557360
icosyl 4-methoxybenzoate
CID 71438594
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
CID 102443372
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712881
butyl 2,4-dibutoxy-5-ethyl-6-(6-methoxy-1-methylindol-2-yl)pyridine-3-carboxylate
CID 71292250
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
1-(2-hydroxy-6-methoxynaphthalen-1-yl)ethanone
CID 13085663
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672

Frequently Asked Questions

What is the IUPAC name of butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate?
The IUPAC name of butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate (CID 132553399) is butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate.
What is the SMILES notation for butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate?
The canonical SMILES for butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate is CCCCOC(=O)c1c(O)ccc(O)c1-c1c(O)ccc2ccc(OC)cc12.
What is the InChIKey of butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate?
The InChIKey is MAVPDABCJKFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-4-11-28-22(26)21-18(25)10-9-17(24)20(21)19-15-12-14(27-2)7-5-13(15)6-8-16(19)23/h5-10,12,23-25H,3-4,11H2,1-2H3.
What are the key properties of butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate?
butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate has a molecular weight of 382.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate is sourced from PubChem (CID 132553399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).