(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

C22H17ClF2O4 — CID 19542824

IUPAC(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(OCc2ccc(/C=C/C(=O)c3ccc(OC(F)F)cc3)o2)ccc1Cl
InChIInChI=1S/C22H17ClF2O4/c1-14-12-18(8-10-20(14)23)27-13-19-7-6-16(28-19)9-11-21(26)15-2-4-17(5-3-15)29-22(24)25/h2-12,22H,13H2,1H3/b11-9+
InChIKeyADERWXNTDMDNIU-PKNBQFBNSA-N
MW418.82 g/mol
LogP6.32
Rot. Bonds8

About (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19542824) has the molecular formula C22H17ClF2O4 and a molecular weight of 418.82 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID19542824
Molecular FormulaC22H17ClF2O4
Molecular Weight418.82 g/mol
Exact Mass418.08
IUPAC Name(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(OCc2ccc(/C=C/C(=O)c3ccc(OC(F)F)cc3)o2)ccc1Cl
InChIInChI=1S/C22H17ClF2O4/c1-14-12-18(8-10-20(14)23)27-13-19-7-6-16(28-19)9-11-21(26)15-2-4-17(5-3-15)29-22(24)25/h2-12,22H,13H2,1H3/b11-9+
InChIKeyADERWXNTDMDNIU-PKNBQFBNSA-N
XLogP6.32
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.82
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566746
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-yl]prop-2-en-1-one
CID 19542894
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545099
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557303
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543105
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19542630
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19542824) is (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is Cc1cc(OCc2ccc(/C=C/C(=O)c3ccc(OC(F)F)cc3)o2)ccc1Cl.
What is the InChIKey of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ADERWXNTDMDNIU-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H17ClF2O4/c1-14-12-18(8-10-20(14)23)27-13-19-7-6-16(28-19)9-11-21(26)15-2-4-17(5-3-15)29-22(24)25/h2-12,22H,13H2,1H3/b11-9+.
What are the key properties of (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 418.82 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).