(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one

C20H12O3 — CID 139224030

IUPAC(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one
SMILESO=C1Oc2ccc3ccccc3c2/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C20H12O3/c21-17(14-7-2-1-3-8-14)12-16-19-15-9-5-4-6-13(15)10-11-18(19)23-20(16)22/h1-12H/b16-12-
InChIKeyHFYHQEQEWFPROI-VBKFSLOCSA-N
MW300.31 g/mol
LogP4.03
Rot. Bonds2

About (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one

(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one (PubChem CID 139224030) has the molecular formula C20H12O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one
PubChem CID139224030
Molecular FormulaC20H12O3
Molecular Weight300.31 g/mol
Exact Mass300.08
IUPAC Name(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one
SMILESO=C1Oc2ccc3ccccc3c2/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C20H12O3/c21-17(14-7-2-1-3-8-14)12-16-19-15-9-5-4-6-13(15)10-11-18(19)23-20(16)22/h1-12H/b16-12-
InChIKeyHFYHQEQEWFPROI-VBKFSLOCSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920
2-benzoyl-1,2-dihydrobenzo[f]chromen-3-one;ethane
CID 123143178
2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone
CID 14529383
18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
CID 10436769
4-chloro-3-phenacylidene-2-benzofuran-1-one
CID 54013212
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione
CID 825143
(2R)-2-hydroxy-2-phenylbenzo[e][1]benzofuran-1-one
CID 139042115
(Z)-3-amino-3-naphthalen-2-yl-1-phenylprop-2-en-1-one
CID 170551701
(2Z)-2-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]benzo[e][1]benzofuran-1-one
CID 45028845
phenanthren-2-yl(phenyl)methanone
CID 131857195
N-[(E)-2,3-dihydrobenzo[f]chromen-1-ylideneamino]benzamide
CID 56838549

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one?
The IUPAC name of (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one (CID 139224030) is (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one?
The canonical SMILES for (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one is O=C1Oc2ccc3ccccc3c2/C1=C/C(=O)c1ccccc1.
What is the InChIKey of (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one?
The InChIKey is HFYHQEQEWFPROI-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H12O3/c21-17(14-7-2-1-3-8-14)12-16-19-15-9-5-4-6-13(15)10-11-18(19)23-20(16)22/h1-12H/b16-12-.
What are the key properties of (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one?
(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one has a molecular weight of 300.31 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 139224030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).