(1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)

C56H48N4O8 — CID 139043192

About (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)

(1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine) (PubChem CID 139043192) has the molecular formula C56H48N4O8 and a molecular weight of 905.02 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine).

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)
• PubChem CID: 139043192
• Molecular Formula: C56H48N4O8
• Molecular Weight: 905.02 g/mol
• Exact Mass: 904.35
• IUPAC Name: (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)
• SMILES: C/C(=C/[C@@H]1[C@H](/C=C(/C)C(=O)O)[C@](C)(C(=O)O)[C@]1(C)C(=O)O)C(=O)O.c1cc(-c2ccncc2)c2c(-c3ccncc3)cccc2c1.c1cc(-c2ccncc2)c2c(-c3ccncc3)cccc2c1
• InChI: InChI=1S/2C20H14N2.C16H20O8/c2*1-3-17-4-2-6-19(16-9-13-22-14-10-16)20(17)18(5-1)15-7-11-21-12-8-15;1-7(11(17)18)5-9-10(6-8(2)12(19)20)16(4,14(23)24)15(9,3)13(21)22/h2*1-14H;5-6,9-10H,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b;;7-5-,8-6-/t;;9-,10+,15+,16-
• InChIKey: XJXCPXFVNVZIGJ-JOKYOREVSA-N
• XLogP: 11.40
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.02
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)?

The IUPAC name of (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine) (CID 139043192) is (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine).

What is the SMILES notation for (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)?

The canonical SMILES for (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine) is C/C(=C/[C@@H]1[C@H](/C=C(/C)C(=O)O)[C@](C)(C(=O)O)[C@]1(C)C(=O)O)C(=O)O.c1cc(-c2ccncc2)c2c(-c3ccncc3)cccc2c1.c1cc(-c2ccncc2)c2c(-c3ccncc3)cccc2c1.

What is the InChIKey of (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)?

The InChIKey is XJXCPXFVNVZIGJ-JOKYOREVSA-N. The full InChI is InChI=1S/2C20H14N2.C16H20O8/c2*1-3-17-4-2-6-19(16-9-13-22-14-10-16)20(17)18(5-1)15-7-11-21-12-8-15;1-7(11(17)18)5-9-10(6-8(2)12(19)20)16(4,14(23)24)15(9,3)13(21)22/h2*1-14H;5-6,9-10H,1-4H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b;;7-5-,8-6-/t;;9-,10+,15+,16-.

What are the key properties of (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)?

(1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine) has a molecular weight of 905.02 g/mol, XLogP of 11.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine) is sourced from PubChem (CID 139043192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).