3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol

C36H32N2O7 — CID 6604571

About 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol

3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol (PubChem CID 6604571) has the molecular formula C36H32N2O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol.

Molecular Properties

• Compound Name: 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol
• PubChem CID: 6604571
• Molecular Formula: C36H32N2O7
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.22
• IUPAC Name: 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol
• SMILES: CN1CCCN=C1/C=C\c1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)O)c2O)c1O
• InChI: InChI=1S/C23H16O6.C13H16N2O/c24-20-14(9-12-5-2-4-8-16(12)19(20)23(28)29)11-17-15-7-3-1-6-13(15)10-18(21(17)25)22(26)27;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6-
• InChIKey: ZEMZBILBMDLCAV-VDXOJYAPSA-N
• XLogP: 6.53
• TPSA: 150.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol?

The IUPAC name of 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol (CID 6604571) is 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol.

What is the SMILES notation for 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol?

The canonical SMILES for 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol is CN1CCCN=C1/C=C\c1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)O)c2O)c1O.

What is the InChIKey of 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol?

The InChIKey is ZEMZBILBMDLCAV-VDXOJYAPSA-N. The full InChI is InChI=1S/C23H16O6.C13H16N2O/c24-20-14(9-12-5-2-4-8-16(12)19(20)23(28)29)11-17-15-7-3-1-6-13(15)10-18(21(17)25)22(26)27;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6-.

What are the key properties of 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol?

3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol has a molecular weight of 604.66 g/mol, XLogP of 6.53, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-2-hydroxynaphthalene-1-carboxylic acid;3-[(Z)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol is sourced from PubChem (CID 6604571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).