3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C42H30O5 — CID 10985666

IUPAC3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(O)c(COCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C42H30O5/c43-35-19-17-25-9-1-5-13-31(25)37(35)39-33-15-7-3-11-27(33)21-29(41(39)45)23-47-24-30-22-28-12-4-8-16-34(28)40(42(30)46)38-32-14-6-2-10-26(32)18-20-36(38)44/h1-22,43-46H,23-24H2
InChIKeyUZZFMCDREAEXRS-UHFFFAOYSA-N
MW614.70 g/mol
LogP10.17
Rot. Bonds6

About 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 10985666) has the molecular formula C42H30O5 and a molecular weight of 614.70 g/mol. Its IUPAC name is 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID10985666
Molecular FormulaC42H30O5
Molecular Weight614.70 g/mol
Exact Mass614.21
IUPAC Name3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(O)c(COCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C42H30O5/c43-35-19-17-25-9-1-5-13-31(25)37(35)39-33-15-7-3-11-27(33)21-29(41(39)45)23-47-24-30-22-28-12-4-8-16-34(28)40(42(30)46)38-32-14-6-2-10-26(32)18-20-36(38)44/h1-22,43-46H,23-24H2
InChIKeyUZZFMCDREAEXRS-UHFFFAOYSA-N
XLogP10.17
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101021854
6-bromo-3-[[7-bromo-4-(6-bromo-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methoxymethyl]-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101427403
1-(6-tert-butyl-2-hydroxynaphthalen-1-yl)-3-(2-ethoxyethoxymethyl)naphthalen-2-ol
CID 15214364
3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101274388
3-bromo-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101402327
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
CID 20848816
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);phosphorous acid
CID 173338729
1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol
CID 101464400
ethane;3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylic acid
CID 160574931
3-[6-[6-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-2-pyridinyl]-2-pyridinyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 135524809
6-(hydroxymethyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 102520249
1-(2,3-dibromonaphthalen-1-yl)naphthalen-2-ol
CID 67157613

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 10985666) is 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is Oc1ccc2ccccc2c1-c1c(O)c(COCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc2ccccc12.
What is the InChIKey of 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is UZZFMCDREAEXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O5/c43-35-19-17-25-9-1-5-13-31(25)37(35)39-33-15-7-3-11-27(33)21-29(41(39)45)23-47-24-30-22-28-12-4-8-16-34(28)40(42(30)46)38-32-14-6-2-10-26(32)18-20-36(38)44/h1-22,43-46H,23-24H2.
What are the key properties of 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 614.70 g/mol, XLogP of 10.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 10985666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).