4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one

C32H28O4 — CID 87489174

IUPAC4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one
SMILESCOC1(c2cccc(OCc3ccccc3)c2)C(=O)C(c2ccc(OCc3ccccc3)cc2)=C1C
InChIInChI=1S/C32H28O4/c1-23-30(26-16-18-28(19-17-26)35-21-24-10-5-3-6-11-24)31(33)32(23,34-2)27-14-9-15-29(20-27)36-22-25-12-7-4-8-13-25/h3-20H,21-22H2,1-2H3
InChIKeyPAPTZHJKADHRDH-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.74
Rot. Bonds9

About 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one

4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one (PubChem CID 87489174) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one
PubChem CID87489174
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one
SMILESCOC1(c2cccc(OCc3ccccc3)c2)C(=O)C(c2ccc(OCc3ccccc3)cc2)=C1C
InChIInChI=1S/C32H28O4/c1-23-30(26-16-18-28(19-17-26)35-21-24-10-5-3-6-11-24)31(33)32(23,34-2)27-14-9-15-29(20-27)36-22-25-12-7-4-8-13-25/h3-20H,21-22H2,1-2H3
InChIKeyPAPTZHJKADHRDH-UHFFFAOYSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59354781
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CID 142197636
1-(methoxymethyl)-3-phenylmethoxybenzene
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trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
fluoromethane;1-methyl-4-phenylmethoxybenzene
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5,7-dichloro-3-methyl-3-(3-phenylmethoxyphenyl)-1H-quinoline-2,4-dione
CID 11575479
3-methyl-5-(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 170838715
4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354846
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
7-phenylmethoxy-3,4-bis(4-phenylmethoxyphenyl)-2H-chromene
CID 67497871
3-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)cyclobutan-1-one
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3-methyl-5-(4-phenylmethoxyphenyl)-1H-pyridin-2-one
CID 169490402

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one (CID 87489174) is 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one is COC1(c2cccc(OCc3ccccc3)c2)C(=O)C(c2ccc(OCc3ccccc3)cc2)=C1C.
What is the InChIKey of 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one?
The InChIKey is PAPTZHJKADHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4/c1-23-30(26-16-18-28(19-17-26)35-21-24-10-5-3-6-11-24)31(33)32(23,34-2)27-14-9-15-29(20-27)36-22-25-12-7-4-8-13-25/h3-20H,21-22H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one?
4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one has a molecular weight of 476.57 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-4-(3-phenylmethoxyphenyl)-2-(4-phenylmethoxyphenyl)cyclobut-2-en-1-one is sourced from PubChem (CID 87489174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).