4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid

C31H20O9 — CID 54281943

IUPAC4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccccc1C(=O)Oc1c(C(=O)O)cc2ccccc2c1Cc1c(O)c(C(=O)O)cc2ccccc12
InChIInChI=1S/C31H20O9/c32-26-22(18-9-3-1-7-16(18)13-24(26)29(35)36)15-23-19-10-4-2-8-17(19)14-25(30(37)38)27(23)40-31(39)21-12-6-5-11-20(21)28(33)34/h1-14,32H,15H2,(H,33,34)(H,35,36)(H,37,38)
InChIKeyRRJPTHUVLKTSFA-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.60
Rot. Bonds7

About 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid

4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 54281943) has the molecular formula C31H20O9 and a molecular weight of 536.49 g/mol. Its IUPAC name is 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID54281943
Molecular FormulaC31H20O9
Molecular Weight536.49 g/mol
Exact Mass536.11
IUPAC Name4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccccc1C(=O)Oc1c(C(=O)O)cc2ccccc2c1Cc1c(O)c(C(=O)O)cc2ccccc12
InChIInChI=1S/C31H20O9/c32-26-22(18-9-3-1-7-16(18)13-24(26)29(35)36)15-23-19-10-4-2-8-17(19)14-25(30(37)38)27(23)40-31(39)21-12-6-5-11-20(21)28(33)34/h1-14,32H,15H2,(H,33,34)(H,35,36)(H,37,38)
InChIKeyRRJPTHUVLKTSFA-UHFFFAOYSA-N
XLogP5.60
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
CID 68631677
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;propan-2-one
CID 69422292
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-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
bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate
CID 11980056

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 54281943) is 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1ccccc1C(=O)Oc1c(C(=O)O)cc2ccccc2c1Cc1c(O)c(C(=O)O)cc2ccccc12.
What is the InChIKey of 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is RRJPTHUVLKTSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O9/c32-26-22(18-9-3-1-7-16(18)13-24(26)29(35)36)15-23-19-10-4-2-8-17(19)14-25(30(37)38)27(23)40-31(39)21-12-6-5-11-20(21)28(33)34/h1-14,32H,15H2,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid?
4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 536.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-2-(2-carboxybenzoyl)oxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 54281943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).