1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid

C42H26O9 — CID 142660456

IUPAC1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2ccccc2c1-c1cc(O)c2ccccc2c1Oc1c(-c2c(C(=O)O)cc(O)c3ccccc23)cc(O)c2ccccc12
InChIInChI=1S/C42H26O9/c43-33-17-29(37-25-13-5-1-9-21(25)35(45)19-31(37)41(47)48)39(27-15-7-3-11-23(27)33)51-40-28-16-8-4-12-24(28)34(44)18-30(40)38-26-14-6-2-10-22(26)36(46)20-32(38)42(49)50/h1-20,43-46H,(H,47,48)(H,49,50)
InChIKeyMLCJVKZXFQFUPO-UHFFFAOYSA-N
MW674.66 g/mol
LogP9.64
Rot. Bonds6

About 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid

1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid (PubChem CID 142660456) has the molecular formula C42H26O9 and a molecular weight of 674.66 g/mol. Its IUPAC name is 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid
PubChem CID142660456
Molecular FormulaC42H26O9
Molecular Weight674.66 g/mol
Exact Mass674.16
IUPAC Name1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2ccccc2c1-c1cc(O)c2ccccc2c1Oc1c(-c2c(C(=O)O)cc(O)c3ccccc23)cc(O)c2ccccc12
InChIInChI=1S/C42H26O9/c43-33-17-29(37-25-13-5-1-9-21(25)35(45)19-31(37)41(47)48)39(27-15-7-3-11-23(27)33)51-40-28-16-8-4-12-24(28)34(44)18-30(40)38-26-14-6-2-10-22(26)36(46)20-32(38)42(49)50/h1-20,43-46H,(H,47,48)(H,49,50)
InChIKeyMLCJVKZXFQFUPO-UHFFFAOYSA-N
XLogP9.64
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 59.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

dipotassium bis(2-carboxy-4-hydroxynaphthalen-1-olate)
CID 178181364
2-(5-carboxynaphthalen-1-yl)-4-hydroxynaphthalene-1-carboxylic acid
CID 70122105
2,5-dihydroxy-3,4-diphenoxybenzoic acid
CID 175281824
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
2-hydroxynaphthalene-1,4-dicarboxylic acid
CID 70121487
3-hydroxytriphenylene-2-carboxylic acid
CID 18963666
methyl 4-hydroxy-1-methylnaphthalene-2-carboxylate
CID 20579934
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
CID 57088351
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
benzene-1,2-diol;phthalic acid
CID 160861167
5-hydroxy-7H-benzo[g]fluorene-9-carboxylic acid
CID 66875945

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid (CID 142660456) is 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc(O)c2ccccc2c1-c1cc(O)c2ccccc2c1Oc1c(-c2c(C(=O)O)cc(O)c3ccccc23)cc(O)c2ccccc12.
What is the InChIKey of 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is MLCJVKZXFQFUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O9/c43-33-17-29(37-25-13-5-1-9-21(25)35(45)19-31(37)41(47)48)39(27-15-7-3-11-23(27)33)51-40-28-16-8-4-12-24(28)34(44)18-30(40)38-26-14-6-2-10-22(26)36(46)20-32(38)42(49)50/h1-20,43-46H,(H,47,48)(H,49,50).
What are the key properties of 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid?
1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 674.66 g/mol, XLogP of 9.64, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-carboxy-4-hydroxynaphthalen-1-yl)-4-hydroxynaphthalen-1-yl]oxy-4-hydroxynaphthalen-2-yl]-4-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 142660456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).