2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone

C51H42O13 — CID 158470940

IUPAC2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone
SMILESCOCOc1ccc(C(=O)CC(=O)c2ccccc2)c(O)c1.COc1cc2occc2cc1C(=O)c1ccccc1.COc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H14O5.C17H16O5.C16H12O3/c1-22-13-8-7-10(9-14(13)23-2)16(19)15-17(20)11-5-3-4-6-12(11)18(15)21;1-21-11-22-13-7-8-14(16(19)9-13)17(20)10-15(18)12-5-3-2-4-6-12;1-18-15-10-14-12(7-8-19-14)9-13(15)16(17)11-5-3-2-4-6-11/h3-9,15H,1-2H3;2-9,19H,10-11H2,1H3;2-10H,1H3
InChIKeyHGILZYBNPXNFOU-UHFFFAOYSA-N
MW862.88 g/mol
LogP9.08
Rot. Bonds14

About 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone

2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone (PubChem CID 158470940) has the molecular formula C51H42O13 and a molecular weight of 862.88 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone
PubChem CID158470940
Molecular FormulaC51H42O13
Molecular Weight862.88 g/mol
Exact Mass862.26
IUPAC Name2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone
SMILESCOCOc1ccc(C(=O)CC(=O)c2ccccc2)c(O)c1.COc1cc2occc2cc1C(=O)c1ccccc1.COc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H14O5.C17H16O5.C16H12O3/c1-22-13-8-7-10(9-14(13)23-2)16(19)15-17(20)11-5-3-4-6-12(11)18(15)21;1-21-11-22-13-7-8-14(16(19)9-13)17(20)10-15(18)12-5-3-2-4-6-12;1-18-15-10-14-12(7-8-19-14)9-13(15)16(17)11-5-3-2-4-6-11/h3-9,15H,1-2H3;2-9,19H,10-11H2,1H3;2-10H,1H3
InChIKeyHGILZYBNPXNFOU-UHFFFAOYSA-N
XLogP9.08
TPSA181.94 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.88
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone with MolForge

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Related Compounds

1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
(4-hydroxyphenyl)-[5-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 68911946
2-[(4-benzoyl-3-hydroxyphenoxy)methyl]isoindole-1,3-dione
CID 146550400
CID 172864174
CID 172864174
CID 175499515
CID 175499515
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760
1-(4-methoxy-1-benzofuran-5-yl)-3-phenylpropane-1,3-dione
CID 689051
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
[2-(methoxymethoxy)-5-[phenylmethoxy-di(propan-2-yl)silyl]phenyl]-(4-methoxyphenyl)methanone
CID 10767460

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone?
The IUPAC name of 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone (CID 158470940) is 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone.
What is the SMILES notation for 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone?
The canonical SMILES for 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone is COCOc1ccc(C(=O)CC(=O)c2ccccc2)c(O)c1.COc1cc2occc2cc1C(=O)c1ccccc1.COc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone?
The InChIKey is HGILZYBNPXNFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5.C17H16O5.C16H12O3/c1-22-13-8-7-10(9-14(13)23-2)16(19)15-17(20)11-5-3-4-6-12(11)18(15)21;1-21-11-22-13-7-8-14(16(19)9-13)17(20)10-15(18)12-5-3-2-4-6-12;1-18-15-10-14-12(7-8-19-14)9-13(15)16(17)11-5-3-2-4-6-11/h3-9,15H,1-2H3;2-9,19H,10-11H2,1H3;2-10H,1H3.
What are the key properties of 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone?
2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone has a molecular weight of 862.88 g/mol, XLogP of 9.08, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzoyl)indene-1,3-dione;1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione;(6-methoxy-1-benzofuran-5-yl)-phenylmethanone is sourced from PubChem (CID 158470940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).