1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one

C31H28F4O6 — CID 58480254

IUPAC1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OCC(=O)C(=C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C31H28F4O6/c1-19(2)27(36)17-38-24-10-6-22(7-11-24)30(32,33)40-26-14-15-29(21(5)16-26)41-31(34,35)23-8-12-25(13-9-23)39-18-28(37)20(3)4/h6-16H,1,3,17-18H2,2,4-5H3
InChIKeySRQRUYWFKJLPBB-UHFFFAOYSA-N
MW572.55 g/mol
LogP7.30
Rot. Bonds14

About 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one

1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one (PubChem CID 58480254) has the molecular formula C31H28F4O6 and a molecular weight of 572.55 g/mol. Its IUPAC name is 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one
PubChem CID58480254
Molecular FormulaC31H28F4O6
Molecular Weight572.55 g/mol
Exact Mass572.18
IUPAC Name1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OCC(=O)C(=C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C31H28F4O6/c1-19(2)27(36)17-38-24-10-6-22(7-11-24)30(32,33)40-26-14-15-29(21(5)16-26)41-31(34,35)23-8-12-25(13-9-23)39-18-28(37)20(3)4/h6-16H,1,3,17-18H2,2,4-5H3
InChIKeySRQRUYWFKJLPBB-UHFFFAOYSA-N
XLogP7.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one (CID 58480254) is 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one is C=C(C)C(=O)COc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OCC(=O)C(=C)C)cc3)c(C)c2)cc1.
What is the InChIKey of 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one?
The InChIKey is SRQRUYWFKJLPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4O6/c1-19(2)27(36)17-38-24-10-6-22(7-11-24)30(32,33)40-26-14-15-29(21(5)16-26)41-31(34,35)23-8-12-25(13-9-23)39-18-28(37)20(3)4/h6-16H,1,3,17-18H2,2,4-5H3.
What are the key properties of 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one?
1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one has a molecular weight of 572.55 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one is sourced from PubChem (CID 58480254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).