methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate

C45H33N3O6 — CID 134191363

IUPACmethyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(=O)OC)nc3)cc(-c3ccccc3-c3ccc(C(=O)OC)nc3)c2)cn1
InChIInChI=1S/C45H33N3O6/c1-52-43(49)40-19-16-28(25-46-40)34-10-4-7-13-37(34)31-22-32(38-14-8-5-11-35(38)29-17-20-41(47-26-29)44(50)53-2)24-33(23-31)39-15-9-6-12-36(39)30-18-21-42(48-27-30)45(51)54-3/h4-27H,1-3H3
InChIKeyRFERPLQPZUAXPX-UHFFFAOYSA-N
MW711.77 g/mol
LogP9.23
Rot. Bonds9

About methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate

methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 134191363) has the molecular formula C45H33N3O6 and a molecular weight of 711.77 g/mol. Its IUPAC name is methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate
PubChem CID134191363
Molecular FormulaC45H33N3O6
Molecular Weight711.77 g/mol
Exact Mass711.24
IUPAC Namemethyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(=O)OC)nc3)cc(-c3ccccc3-c3ccc(C(=O)OC)nc3)c2)cn1
InChIInChI=1S/C45H33N3O6/c1-52-43(49)40-19-16-28(25-46-40)34-10-4-7-13-37(34)31-22-32(38-14-8-5-11-35(38)29-17-20-41(47-26-29)44(50)53-2)24-33(23-31)39-15-9-6-12-36(39)30-18-21-42(48-27-30)45(51)54-3/h4-27H,1-3H3
InChIKeyRFERPLQPZUAXPX-UHFFFAOYSA-N
XLogP9.23
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate (CID 134191363) is methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(=O)OC)nc3)cc(-c3ccccc3-c3ccc(C(=O)OC)nc3)c2)cn1.
What is the InChIKey of methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is RFERPLQPZUAXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O6/c1-52-43(49)40-19-16-28(25-46-40)34-10-4-7-13-37(34)31-22-32(38-14-8-5-11-35(38)29-17-20-41(47-26-29)44(50)53-2)24-33(23-31)39-15-9-6-12-36(39)30-18-21-42(48-27-30)45(51)54-3/h4-27H,1-3H3.
What are the key properties of methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate?
methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 711.77 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3,5-bis[2-(6-methoxycarbonyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 134191363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).