4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one

C23H24O3S — CID 10762349

IUPAC4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(/C=C(/Sc2ccccc2)c2ccccc2)=C1OC(C)C
InChIInChI=1S/C23H24O3S/c1-16(2)26-22-19(21(24)23(22,3)25-4)15-20(17-11-7-5-8-12-17)27-18-13-9-6-10-14-18/h5-16H,1-4H3/b20-15+
InChIKeyLMHPFNXSDKIECP-HMMYKYKNSA-N
MW380.51 g/mol
LogP5.49
Rot. Bonds7

About 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one

4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 10762349) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID10762349
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(/C=C(/Sc2ccccc2)c2ccccc2)=C1OC(C)C
InChIInChI=1S/C23H24O3S/c1-16(2)26-22-19(21(24)23(22,3)25-4)15-20(17-11-7-5-8-12-17)27-18-13-9-6-10-14-18/h5-16H,1-4H3/b20-15+
InChIKeyLMHPFNXSDKIECP-HMMYKYKNSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one (CID 10762349) is 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one is COC1(C)C(=O)C(/C=C(/Sc2ccccc2)c2ccccc2)=C1OC(C)C.
What is the InChIKey of 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is LMHPFNXSDKIECP-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H24O3S/c1-16(2)26-22-19(21(24)23(22,3)25-4)15-20(17-11-7-5-8-12-17)27-18-13-9-6-10-14-18/h5-16H,1-4H3/b20-15+.
What are the key properties of 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one?
4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 380.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-2-[(E)-2-phenyl-2-phenylsulfanylethenyl]-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 10762349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).