3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione

C20H18O4 — CID 18352407

IUPAC3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
SMILESCC(Oc1c(OC(C)c2ccccc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-13(15-9-5-3-6-10-15)23-19-17(21)18(22)20(19)24-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyFNMIPEUVILJFPE-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.56
Rot. Bonds6

About 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione

3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione (PubChem CID 18352407) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
PubChem CID18352407
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
SMILESCC(Oc1c(OC(C)c2ccccc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-13(15-9-5-3-6-10-15)23-19-17(21)18(22)20(19)24-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyFNMIPEUVILJFPE-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-9,10-bis(1-phenylethoxy)anthracene
CID 23450424
3-methyl-2-(1-phenylethoxy)aniline
CID 115550879
3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
1-[1-(1-phenylethoxy)naphthalen-2-yl]ethanone
CID 143253129
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
[(1R)-1-phenylethyl] formate
CID 76963066
1-phenylethyl nitrite
CID 18989891
1-(1-phenylethoxy)anthracene
CID 87845539
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
CID 153329192
3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione
CID 142648856

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione (CID 18352407) is 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione is CC(Oc1c(OC(C)c2ccccc2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione?
The InChIKey is FNMIPEUVILJFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-13(15-9-5-3-6-10-15)23-19-17(21)18(22)20(19)24-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione?
3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione has a molecular weight of 322.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18352407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).