6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one

C28H24O5S — CID 15283097

IUPAC6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one
SMILESO=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccsc1
InChIInChI=1S/C28H24O5S/c29-27-24-14-20-13-22(4-5-23(20)26(25(24)16-33-27)19-6-11-34-17-19)32-15-18-2-1-3-21(12-18)28(30)7-9-31-10-8-28/h1-6,11-14,17,30H,7-10,15-16H2
InChIKeyYQDBEKVRNRJDHM-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.82
Rot. Bonds5

About 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one

6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one (PubChem CID 15283097) has the molecular formula C28H24O5S and a molecular weight of 472.56 g/mol. Its IUPAC name is 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one
PubChem CID15283097
Molecular FormulaC28H24O5S
Molecular Weight472.56 g/mol
Exact Mass472.13
IUPAC Name6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one
SMILESO=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccsc1
InChIInChI=1S/C28H24O5S/c29-27-24-14-20-13-22(4-5-23(20)26(25(24)16-33-27)19-6-11-34-17-19)32-15-18-2-1-3-21(12-18)28(30)7-9-31-10-8-28/h1-6,11-14,17,30H,7-10,15-16H2
InChIKeyYQDBEKVRNRJDHM-UHFFFAOYSA-N
XLogP5.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
4-(Thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 42630806
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
6-[[6-Hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carboxylic acid
CID 129224053
7-[3-(4-Hydroxy-tetrahydro-pyran-4-yl)-benzyloxy]-4-phenyl-3H-naphtho[2,3-c]furan-1-one
CID 9847369
4-Furan-3-yl-7-[3-(4-hydroxy-tetrahydro-pyran-4-yl)-benzyloxy]-3H-naphtho[2,3-c]furan-1-one
CID 15283092
4-Furan-2-yl-7-[3-(4-hydroxy-tetrahydro-pyran-4-yl)-benzyloxy]-3H-naphtho[2,3-c]furan-1-one
CID 15283095
7-[3-(3-Hydroxy-8-oxa-bicyclo[3.2.1]oct-6-en-3-yl)-benzyloxy]-4-phenyl-3H-naphtho[2,3-c]furan-1-one
CID 44351607
7-[3-(4-Hydroxy-2,6-dimethyl-tetrahydro-pyran-4-yl)-benzyloxy]-4-phenyl-3H-naphtho[2,3-c]furan-1-one
CID 44351616

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one (CID 15283097) is 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one is O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccsc1.
What is the InChIKey of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is YQDBEKVRNRJDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5S/c29-27-24-14-20-13-22(4-5-23(20)26(25(24)16-33-27)19-6-11-34-17-19)32-15-18-2-1-3-21(12-18)28(30)7-9-31-10-8-28/h1-6,11-14,17,30H,7-10,15-16H2.
What are the key properties of 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one?
6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 472.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-9-thiophen-3-yl-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 15283097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).