bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine

C40H38N2O6 — CID 139146847

IUPACbis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIInChI=1S/2C14H14O3.C12H10N2/c2*1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*3-9H,1-2H3,(H,15,16);1-10H/b;;2-1+/t2*9-;/m00./s1
InChIKeyIHKAFHITKYLPQE-SZYUIZJOSA-N
MW642.75 g/mol
LogP8.72
Rot. Bonds8

About bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine

bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139146847) has the molecular formula C40H38N2O6 and a molecular weight of 642.75 g/mol. Its IUPAC name is bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Namebis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139146847
Molecular FormulaC40H38N2O6
Molecular Weight642.75 g/mol
Exact Mass642.27
IUPAC Namebis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIInChI=1S/2C14H14O3.C12H10N2/c2*1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*3-9H,1-2H3,(H,15,16);1-10H/b;;2-1+/t2*9-;/m00./s1
InChIKeyIHKAFHITKYLPQE-SZYUIZJOSA-N
XLogP8.72
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139146847) is bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.
What is the InChIKey of bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is IHKAFHITKYLPQE-SZYUIZJOSA-N. The full InChI is InChI=1S/2C14H14O3.C12H10N2/c2*1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*3-9H,1-2H3,(H,15,16);1-10H/b;;2-1+/t2*9-;/m00./s1.
What are the key properties of bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 642.75 g/mol, XLogP of 8.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139146847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).