4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one

C26H22O7 — CID 69422292

IUPAC4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
SMILESCC(C)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.C3H6O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3(2)4/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2H3
InChIKeyURCRFDRWXDFLSD-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.99
Rot. Bonds4

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one (PubChem CID 69422292) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one.

Molecular Properties

Compound Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
PubChem CID69422292
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
SMILESCC(C)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.C3H6O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3(2)4/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2H3
InChIKeyURCRFDRWXDFLSD-UHFFFAOYSA-N
XLogP4.99
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;oxalic acid
CID 69083270
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
CID 68631677
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)
CID 139194967
4-ethyl-3-hydroxynaphthalene-2-carboxylic acid
CID 141486602
4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 54281943
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 68984156
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-(methylamino)-1-phenylpropan-1-ol
CID 68984061
4-[[3-(butylcarbamoyl)-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 102510581
2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 176546025
dicesium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate
CID 54702486
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one?
The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one (CID 69422292) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one.
What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one?
The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one is CC(C)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one?
The InChIKey is URCRFDRWXDFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C3H6O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3(2)4/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2H3.
What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one?
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one has a molecular weight of 446.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one is sourced from PubChem (CID 69422292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).