[2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone

C60H52N4O8 — CID 139115175

IUPAC[2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone
SMILESCOc1ccc([C@H]2[C@@H](C(=O)c3ccncc3)[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)c2ccncc2)cc1.COc1ccc([C@H]2[C@@H](C(=O)c3ccncc3)[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)c2ccncc2)cc1
InChIInChI=1S/2C30H26N2O4/c2*1-35-23-7-3-19(4-8-23)25-27(29(33)21-11-15-31-16-12-21)26(20-5-9-24(36-2)10-6-20)28(25)30(34)22-13-17-32-18-14-22/h2*3-18,25-28H,1-2H3/t2*25-,26+,27+,28-
InChIKeyOZCLZJAVAKQPMK-XVCDSBKMSA-N
MW957.10 g/mol
LogP10.75
Rot. Bonds16

About [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone

[2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone (PubChem CID 139115175) has the molecular formula C60H52N4O8 and a molecular weight of 957.10 g/mol. Its IUPAC name is [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone
PubChem CID139115175
Molecular FormulaC60H52N4O8
Molecular Weight957.10 g/mol
Exact Mass956.38
IUPAC Name[2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone
SMILESCOc1ccc([C@H]2[C@@H](C(=O)c3ccncc3)[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)c2ccncc2)cc1.COc1ccc([C@H]2[C@@H](C(=O)c3ccncc3)[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)c2ccncc2)cc1
InChIInChI=1S/2C30H26N2O4/c2*1-35-23-7-3-19(4-8-23)25-27(29(33)21-11-15-31-16-12-21)26(20-5-9-24(36-2)10-6-20)28(25)30(34)22-13-17-32-18-14-22/h2*3-18,25-28H,1-2H3/t2*25-,26+,27+,28-
InChIKeyOZCLZJAVAKQPMK-XVCDSBKMSA-N
XLogP10.75
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

bis((3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]cyclohexyl]pentan-1-one)
CID 162179986
(E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 139039804
Bis(5-methoxy-2-(4-methoxy-2-oxidobenzoyl)phenolate);tetrakis(oxygen(2-));tetrakis(pyridine);tungsten
CID 139041578
4-n-Propoxybenzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1)
CID 139088197
(E)-3-(4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 139115172
Finishnk734pic
CID 139145024
Hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
CID 139147112
[3-[Bis(4-methoxyphenyl)methyl]-4-pyridinyl]-piperidin-1-ylmethanone
CID 18950570
2-(4-methoxyphenyl)-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 21987147
(E)-3-(4-methoxyphenyl)-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 21987269
1,3-Bis(4-phenoxyphenyl)-1,3-dipyridin-3-ylpropan-2-one
CID 53750340
4-[4-(4-Formylphenyl)-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
CID 57755088

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone?
The IUPAC name of [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone (CID 139115175) is [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone?
The canonical SMILES for [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone is COc1ccc([C@H]2[C@@H](C(=O)c3ccncc3)[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)c2ccncc2)cc1.COc1ccc([C@H]2[C@@H](C(=O)c3ccncc3)[C@@H](c3ccc(OC)cc3)[C@H]2C(=O)c2ccncc2)cc1.
What is the InChIKey of [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone?
The InChIKey is OZCLZJAVAKQPMK-XVCDSBKMSA-N. The full InChI is InChI=1S/2C30H26N2O4/c2*1-35-23-7-3-19(4-8-23)25-27(29(33)21-11-15-31-16-12-21)26(20-5-9-24(36-2)10-6-20)28(25)30(34)22-13-17-32-18-14-22/h2*3-18,25-28H,1-2H3/t2*25-,26+,27+,28-.
What are the key properties of [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone?
[2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone has a molecular weight of 957.10 g/mol, XLogP of 10.75, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(4-methoxyphenyl)-3-(pyridine-4-carbonyl)cyclobutyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 139115175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).