2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol

C42H48N2O4 — CID 164791426

IUPAC2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
SMILESCCCCN1C(=CC2C(O)C(c3ccc(C4C(O)C(C=C5C=Cc6ccccc6N5CCCC)C4O)cc3)C2O)C=Cc2ccccc21
InChIInChI=1S/C42H48N2O4/c1-3-5-23-43-31(21-19-27-11-7-9-13-35(27)43)25-33-39(45)37(40(33)46)29-15-17-30(18-16-29)38-41(47)34(42(38)48)26-32-22-20-28-12-8-10-14-36(28)44(32)24-6-4-2/h7-22,25-26,33-34,37-42,45-48H,3-6,23-24H2,1-2H3
InChIKeyHTNFNWBGFBOYCA-UHFFFAOYSA-N
MW644.86 g/mol
LogP6.99
Rot. Bonds10

About 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol

2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol (PubChem CID 164791426) has the molecular formula C42H48N2O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
PubChem CID164791426
Molecular FormulaC42H48N2O4
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Name2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
SMILESCCCCN1C(=CC2C(O)C(c3ccc(C4C(O)C(C=C5C=Cc6ccccc6N5CCCC)C4O)cc3)C2O)C=Cc2ccccc21
InChIInChI=1S/C42H48N2O4/c1-3-5-23-43-31(21-19-27-11-7-9-13-35(27)43)25-33-39(45)37(40(33)46)29-15-17-30(18-16-29)38-41(47)34(42(38)48)26-32-22-20-28-12-8-10-14-36(28)44(32)24-6-4-2/h7-22,25-26,33-34,37-42,45-48H,3-6,23-24H2,1-2H3
InChIKeyHTNFNWBGFBOYCA-UHFFFAOYSA-N
XLogP6.99
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol with MolForge

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Related Compounds

3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 101353829
(2E)-1-butyl-2-[(E)-3-(1-butyl-2H-quinolin-2-yl)prop-2-enylidene]quinoline
CID 5478290
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate
CID 140604026
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione
CID 11039020
4-(1-butylquinolin-2-ylidene)-2-[4-[4-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]phenyl]-3-oxocyclobuten-1-olate
CID 101175160
CID 177394292
CID 177394292
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide
CID 143892116
11-prop-2-enylbenzo[b][1]benzazepine
CID 12580540

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
The IUPAC name of 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol (CID 164791426) is 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol is CCCCN1C(=CC2C(O)C(c3ccc(C4C(O)C(C=C5C=Cc6ccccc6N5CCCC)C4O)cc3)C2O)C=Cc2ccccc21.
What is the InChIKey of 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
The InChIKey is HTNFNWBGFBOYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O4/c1-3-5-23-43-31(21-19-27-11-7-9-13-35(27)43)25-33-39(45)37(40(33)46)29-15-17-30(18-16-29)38-41(47)34(42(38)48)26-32-22-20-28-12-8-10-14-36(28)44(32)24-6-4-2/h7-22,25-26,33-34,37-42,45-48H,3-6,23-24H2,1-2H3.
What are the key properties of 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol?
2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol has a molecular weight of 644.86 g/mol, XLogP of 6.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol is sourced from PubChem (CID 164791426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).