bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone

C33H24Cl2O5 — CID 54365697

IUPACbis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone
SMILESCCc1oc2ccccc2c1-c1c(C(=O)c2ccc(O)c(Cl)c2-c2c(CC)oc3ccccc23)ccc(O)c1Cl
InChIInChI=1S/C33H24Cl2O5/c1-3-23-27(17-9-5-7-11-25(17)39-23)29-19(13-15-21(36)31(29)34)33(38)20-14-16-22(37)32(35)30(20)28-18-10-6-8-12-26(18)40-24(28)4-2/h5-16,36-37H,3-4H2,1-2H3
InChIKeyUPPPSQPEDRTGIH-UHFFFAOYSA-N
MW571.46 g/mol
LogP9.59
Rot. Bonds6

About bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone

bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone (PubChem CID 54365697) has the molecular formula C33H24Cl2O5 and a molecular weight of 571.46 g/mol. Its IUPAC name is bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone.

Molecular Properties

Compound Namebis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone
PubChem CID54365697
Molecular FormulaC33H24Cl2O5
Molecular Weight571.46 g/mol
Exact Mass570.10
IUPAC Namebis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone
SMILESCCc1oc2ccccc2c1-c1c(C(=O)c2ccc(O)c(Cl)c2-c2c(CC)oc3ccccc23)ccc(O)c1Cl
InChIInChI=1S/C33H24Cl2O5/c1-3-23-27(17-9-5-7-11-25(17)39-23)29-19(13-15-21(36)31(29)34)33(38)20-14-16-22(37)32(35)30(20)28-18-10-6-8-12-26(18)40-24(28)4-2/h5-16,36-37H,3-4H2,1-2H3
InChIKeyUPPPSQPEDRTGIH-UHFFFAOYSA-N
XLogP9.59
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135026669
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(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
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2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline
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2-ethyl-3-phenyl-1-benzofuran-4-ol
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2-ethyl-1-(2-ethyl-1-benzofuran-3-yl)butan-1-one
CID 63497652
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
CID 10602323
2-(2-ethyl-4-oxochromen-3-yl)acetic acid
CID 19096361
3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 79829666
2-ethyl-3-(4-fluorophenyl)chromen-4-one
CID 53234762
7-chloro-8-hydroxybenzo[c]chromen-6-one
CID 164598055

Frequently Asked Questions

What is the IUPAC name of bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone?
The IUPAC name of bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone (CID 54365697) is bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone.
What is the SMILES notation for bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone?
The canonical SMILES for bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone is CCc1oc2ccccc2c1-c1c(C(=O)c2ccc(O)c(Cl)c2-c2c(CC)oc3ccccc23)ccc(O)c1Cl.
What is the InChIKey of bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone?
The InChIKey is UPPPSQPEDRTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2O5/c1-3-23-27(17-9-5-7-11-25(17)39-23)29-19(13-15-21(36)31(29)34)33(38)20-14-16-22(37)32(35)30(20)28-18-10-6-8-12-26(18)40-24(28)4-2/h5-16,36-37H,3-4H2,1-2H3.
What are the key properties of bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone?
bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone has a molecular weight of 571.46 g/mol, XLogP of 9.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-chloro-2-(2-ethyl-1-benzofuran-3-yl)-4-hydroxyphenyl]methanone is sourced from PubChem (CID 54365697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).