2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol

C40H38N2O2 — CID 139303991

IUPAC2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol
SMILESCc1ccc(-c2ccc3c(c2)C=C/C(=C\C2C(O)C(/C=C4\C=Cc5cc(-c6ccc(C)cc6)ccc5N4C)C2O)N3C)cc1
InChIInChI=1S/C40H38N2O2/c1-25-5-9-27(10-6-25)29-15-19-37-31(21-29)13-17-33(41(37)3)23-35-39(43)36(40(35)44)24-34-18-14-32-22-30(16-20-38(32)42(34)4)28-11-7-26(2)8-12-28/h5-24,35-36,39-40,43-44H,1-4H3/b33-23+,34-24+
InChIKeyLEJAYVKRLUYUIG-IENBMRAWSA-N
MW578.76 g/mol
LogP8.00
Rot. Bonds4

About 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol

2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol (PubChem CID 139303991) has the molecular formula C40H38N2O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol
PubChem CID139303991
Molecular FormulaC40H38N2O2
Molecular Weight578.76 g/mol
Exact Mass578.29
IUPAC Name2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol
SMILESCc1ccc(-c2ccc3c(c2)C=C/C(=C\C2C(O)C(/C=C4\C=Cc5cc(-c6ccc(C)cc6)ccc5N4C)C2O)N3C)cc1
InChIInChI=1S/C40H38N2O2/c1-25-5-9-27(10-6-25)29-15-19-37-31(21-29)13-17-33(41(37)3)23-35-39(43)36(40(35)44)24-34-18-14-32-22-30(16-20-38(32)42(34)4)28-11-7-26(2)8-12-28/h5-24,35-36,39-40,43-44H,1-4H3/b33-23+,34-24+
InChIKeyLEJAYVKRLUYUIG-IENBMRAWSA-N
XLogP8.00
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol (CID 139303991) is 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol is Cc1ccc(-c2ccc3c(c2)C=C/C(=C\C2C(O)C(/C=C4\C=Cc5cc(-c6ccc(C)cc6)ccc5N4C)C2O)N3C)cc1.
What is the InChIKey of 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol?
The InChIKey is LEJAYVKRLUYUIG-IENBMRAWSA-N. The full InChI is InChI=1S/C40H38N2O2/c1-25-5-9-27(10-6-25)29-15-19-37-31(21-29)13-17-33(41(37)3)23-35-39(43)36(40(35)44)24-34-18-14-32-22-30(16-20-38(32)42(34)4)28-11-7-26(2)8-12-28/h5-24,35-36,39-40,43-44H,1-4H3/b33-23+,34-24+.
What are the key properties of 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol?
2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol has a molecular weight of 578.76 g/mol, XLogP of 8.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(E)-[1-methyl-6-(4-methylphenyl)quinolin-2-ylidene]methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 139303991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).