2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one

C39H34N2O3 — CID 22942847

IUPAC2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one
SMILESO=C1C(O)C(/C=C2/C=CN(Cc3ccccc3)c3ccccc32)C(O)C1/C=C1/C=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C39H34N2O3/c42-37-33(23-29-19-21-40(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(43)39(44)34(37)24-30-20-22-41(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-24,33-34,37-38,42-43H,25-26H2/b29-23-,30-24-
InChIKeyBCFNROIGHWZLQN-HONQWNAWSA-N
MW578.71 g/mol
LogP6.76
Rot. Bonds6

About 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one

2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one (PubChem CID 22942847) has the molecular formula C39H34N2O3 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one.

Molecular Properties

Compound Name2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one
PubChem CID22942847
Molecular FormulaC39H34N2O3
Molecular Weight578.71 g/mol
Exact Mass578.26
IUPAC Name2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one
SMILESO=C1C(O)C(/C=C2/C=CN(Cc3ccccc3)c3ccccc32)C(O)C1/C=C1/C=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C39H34N2O3/c42-37-33(23-29-19-21-40(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(43)39(44)34(37)24-30-20-22-41(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-24,33-34,37-38,42-43H,25-26H2/b29-23-,30-24-
InChIKeyBCFNROIGHWZLQN-HONQWNAWSA-N
XLogP6.76
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzylquinolin-4-ylidene)methyl]-4-[(1-benzyl-2H-quinolin-4-yl)methylidene]-3-iodocyclobut-2-en-1-ol
CID 151918590
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58988369
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
CID 21430950
(2R)-1-benzyl-2-hydroxy-2H-pyrrol-5-one
CID 15504440
(3R,4S,5R)-1-benzyl-5-ethenyl-3,4-dihydroxypyrrolidin-2-one
CID 10036959
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
(4E)-4-(2,2-dimethylbut-3-enylidene)-1-ethylquinoline
CID 173492579
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one?
The IUPAC name of 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one (CID 22942847) is 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one.
What is the SMILES notation for 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one?
The canonical SMILES for 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one is O=C1C(O)C(/C=C2/C=CN(Cc3ccccc3)c3ccccc32)C(O)C1/C=C1/C=CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one?
The InChIKey is BCFNROIGHWZLQN-HONQWNAWSA-N. The full InChI is InChI=1S/C39H34N2O3/c42-37-33(23-29-19-21-40(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(43)39(44)34(37)24-30-20-22-41(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-24,33-34,37-38,42-43H,25-26H2/b29-23-,30-24-.
What are the key properties of 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one?
2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one has a molecular weight of 578.71 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(Z)-(1-benzylquinolin-4-ylidene)methyl]-3,5-dihydroxycyclopentan-1-one is sourced from PubChem (CID 22942847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).