2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol

C38H31IN2O — CID 151918590

IUPAC2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol
SMILESOC1C(=CC2=CCN(Cc3ccccc3)c3ccccc32)C(I)=C1C=C1C=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C38H31IN2O/c39-37-33(23-29-19-21-40(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(42)34(37)24-30-20-22-41(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-21,23-24,38,42H,22,25-26H2
InChIKeyGQOPXDKRVGVDGR-UHFFFAOYSA-N
MW658.58 g/mol
LogP8.70
Rot. Bonds6

About 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol

2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol (PubChem CID 151918590) has the molecular formula C38H31IN2O and a molecular weight of 658.58 g/mol. Its IUPAC name is 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol.

Molecular Properties

Compound Name2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol
PubChem CID151918590
Molecular FormulaC38H31IN2O
Molecular Weight658.58 g/mol
Exact Mass658.15
IUPAC Name2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol
SMILESOC1C(=CC2=CCN(Cc3ccccc3)c3ccccc32)C(I)=C1C=C1C=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C38H31IN2O/c39-37-33(23-29-19-21-40(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(42)34(37)24-30-20-22-41(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-21,23-24,38,42H,22,25-26H2
InChIKeyGQOPXDKRVGVDGR-UHFFFAOYSA-N
XLogP8.70
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one
CID 22942847
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58988369
2-[2-(1-prop-2-enylquinolin-4-ylidene)ethylidene]propanedinitrile
CID 789816
2-[(E)-(1-benzylquinolin-4-ylidene)methyl]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazol-2-ol
CID 89392276
4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline
CID 171063711
2-[(4Z)-4-[(E)-but-2-enylidene]quinolin-1-yl]ethanol
CID 171517553
8,21-dibenzyl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2,4,6,10(28),11,13,15,17,19,23(27),24-dodecaene
CID 58568601
1-benzyl-3,4-dihydro-2H-quinolin-4-ol
CID 114337756
(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
CID 21430950
3-benzyl-4-chloro-1-prop-2-enyl-2H-imidazole
CID 91226974
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
(4E)-4-(2,2-dimethylbut-3-enylidene)-1-ethylquinoline
CID 173492579

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol?
The IUPAC name of 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol (CID 151918590) is 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol.
What is the SMILES notation for 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol?
The canonical SMILES for 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol is OC1C(=CC2=CCN(Cc3ccccc3)c3ccccc32)C(I)=C1C=C1C=CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol?
The InChIKey is GQOPXDKRVGVDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31IN2O/c39-37-33(23-29-19-21-40(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(42)34(37)24-30-20-22-41(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-21,23-24,38,42H,22,25-26H2.
What are the key properties of 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol?
2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol has a molecular weight of 658.58 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol is sourced from PubChem (CID 151918590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).