2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid

C23H16O6 — CID 66681340

IUPAC2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1=C(CC2=C(C(=O)O)c3ccccc3CC2=O)C(=O)Cc2ccccc21
InChIInChI=1S/C23H16O6/c24-18-9-12-5-1-3-7-14(12)20(22(26)27)16(18)11-17-19(25)10-13-6-2-4-8-15(13)21(17)23(28)29/h1-8H,9-11H2,(H,26,27)(H,28,29)
InChIKeyYNHGHMVHFIEVTA-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.70
Rot. Bonds4

About 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid

2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid (PubChem CID 66681340) has the molecular formula C23H16O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid
PubChem CID66681340
Molecular FormulaC23H16O6
Molecular Weight388.38 g/mol
Exact Mass388.09
IUPAC Name2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1=C(CC2=C(C(=O)O)c3ccccc3CC2=O)C(=O)Cc2ccccc21
InChIInChI=1S/C23H16O6/c24-18-9-12-5-1-3-7-14(12)20(22(26)27)16(18)11-17-19(25)10-13-6-2-4-8-15(13)21(17)23(28)29/h1-8H,9-11H2,(H,26,27)(H,28,29)
InChIKeyYNHGHMVHFIEVTA-UHFFFAOYSA-N
XLogP2.70
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid?
The IUPAC name of 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid (CID 66681340) is 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid is O=C(O)C1=C(CC2=C(C(=O)O)c3ccccc3CC2=O)C(=O)Cc2ccccc21.
What is the InChIKey of 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid?
The InChIKey is YNHGHMVHFIEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6/c24-18-9-12-5-1-3-7-14(12)20(22(26)27)16(18)11-17-19(25)10-13-6-2-4-8-15(13)21(17)23(28)29/h1-8H,9-11H2,(H,26,27)(H,28,29).
What are the key properties of 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid?
2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid has a molecular weight of 388.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-3-oxo-4H-naphthalen-2-yl)methyl]-3-oxo-4H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 66681340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).