4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one

C27H26O3 — CID 132526198

IUPAC4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one
SMILESCOc1ccc(C2C(=O)C(c3ccc(-c4ccccc4)cc3)=C2OC(C)(C)C)cc1
InChIInChI=1S/C27H26O3/c1-27(2,3)30-26-23(25(28)24(26)21-14-16-22(29-4)17-15-21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,24H,1-4H3
InChIKeyVNFWSKPDJBXZJN-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.25
Rot. Bonds5

About 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one

4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one (PubChem CID 132526198) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one
PubChem CID132526198
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one
SMILESCOc1ccc(C2C(=O)C(c3ccc(-c4ccccc4)cc3)=C2OC(C)(C)C)cc1
InChIInChI=1S/C27H26O3/c1-27(2,3)30-26-23(25(28)24(26)21-14-16-22(29-4)17-15-21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,24H,1-4H3
InChIKeyVNFWSKPDJBXZJN-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-4-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10267266
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2-methoxy-6-phenylnaphthalene
CID 11253308
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
(4S,5R)-5-hydroxy-3-methoxy-2,4-diphenylcyclopent-2-en-1-one
CID 101115951
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
methyl (3R)-3-(4-methoxyphenyl)-2-methylidene-5-phenyl-3H-furan-4-carboxylate
CID 134951212
3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one (CID 132526198) is 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one is COc1ccc(C2C(=O)C(c3ccc(-c4ccccc4)cc3)=C2OC(C)(C)C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one?
The InChIKey is VNFWSKPDJBXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-27(2,3)30-26-23(25(28)24(26)21-14-16-22(29-4)17-15-21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,24H,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one?
4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one has a molecular weight of 398.50 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-2-(4-phenylphenyl)cyclobut-2-en-1-one is sourced from PubChem (CID 132526198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).