[2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate

C25H16F2O5 — CID 4689372

IUPAC[2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate
SMILESO=C(Oc1ccccc1C=CC(=O)c1cc2ccccc2o1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H16F2O5/c26-25(27)30-19-12-9-17(10-13-19)24(29)32-21-7-3-1-5-16(21)11-14-20(28)23-15-18-6-2-4-8-22(18)31-23/h1-15,25H
InChIKeyZNRKPXHGFKQTEU-UHFFFAOYSA-N
MW434.39 g/mol
LogP6.15
Rot. Bonds7

About [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate

[2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate (PubChem CID 4689372) has the molecular formula C25H16F2O5 and a molecular weight of 434.39 g/mol. Its IUPAC name is [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate
PubChem CID4689372
Molecular FormulaC25H16F2O5
Molecular Weight434.39 g/mol
Exact Mass434.10
IUPAC Name[2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate
SMILESO=C(Oc1ccccc1C=CC(=O)c1cc2ccccc2o1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H16F2O5/c26-25(27)30-19-12-9-17(10-13-19)24(29)32-21-7-3-1-5-16(21)11-14-20(28)23-15-18-6-2-4-8-22(18)31-23/h1-15,25H
InChIKeyZNRKPXHGFKQTEU-UHFFFAOYSA-N
XLogP6.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-benzofuran-2-yl)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-en-1-one
CID 7947943
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193714
1-(1-benzofuran-2-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4556919
1-benzofuran-2-yl-[3-(difluoromethoxy)phenyl]methanone
CID 43145532
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-2-methoxyphenyl)prop-2-en-1-one
CID 6214918
1-benzofuran-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 29075985
(E)-1-(1-benzofuran-2-yl)-3-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 11587472
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
(2-bromophenyl) 1-benzofuran-2-carboxylate
CID 17391637
(E)-1-(1-benzofuran-2-yl)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-en-1-one
CID 51135486
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate (CID 4689372) is [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate is O=C(Oc1ccccc1C=CC(=O)c1cc2ccccc2o1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate?
The InChIKey is ZNRKPXHGFKQTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2O5/c26-25(27)30-19-12-9-17(10-13-19)24(29)32-21-7-3-1-5-16(21)11-14-20(28)23-15-18-6-2-4-8-22(18)31-23/h1-15,25H.
What are the key properties of [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate?
[2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate has a molecular weight of 434.39 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 4689372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).