methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate

C30H18O6 — CID 139544915

IUPACmethyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate
SMILESCOC(=O)c1ccc(C2(c3ccc4c(c3)C(=O)OC4=O)c3ccccc3-c3ccccc32)cc1C=O
InChIInChI=1S/C30H18O6/c1-35-27(32)20-12-10-18(14-17(20)16-31)30(19-11-13-23-24(15-19)29(34)36-28(23)33)25-8-4-2-6-21(25)22-7-3-5-9-26(22)30/h2-16H,1H3
InChIKeyBMNIDNQNFWCSDX-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.96
Rot. Bonds4

About methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate

methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate (PubChem CID 139544915) has the molecular formula C30H18O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate
PubChem CID139544915
Molecular FormulaC30H18O6
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Namemethyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate
SMILESCOC(=O)c1ccc(C2(c3ccc4c(c3)C(=O)OC4=O)c3ccccc3-c3ccccc32)cc1C=O
InChIInChI=1S/C30H18O6/c1-35-27(32)20-12-10-18(14-17(20)16-31)30(19-11-13-23-24(15-19)29(34)36-28(23)33)25-8-4-2-6-21(25)22-7-3-5-9-26(22)30/h2-16H,1H3
InChIKeyBMNIDNQNFWCSDX-UHFFFAOYSA-N
XLogP4.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 14376458
1-Phenyl-2,3-naphthalenedicarboxylic anhydride
CID 226666
Tetraphenylphthalic anhydride
CID 78478
9-Oxo-3-fluorenecarboxylic acid (phenylmethyl) ester
CID 801955
4-(ethoxycarbonyl)benzyl 9-oxo-9H-fluorene-3-carboxylate
CID 1218387
9-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 4417515
2,3-Anthracenedicarboxylic Anhydride
CID 11096934
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-2-carboxylate
CID 145968564
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-(naphthalene-1-carbonyloxy)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl naphthalene-1-carboxylate
CID 122179231
4,9-Diphenylnaphtho[2,3-c]furan-1,3-dione
CID 220021
methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate
CID 20693171
ethyl 4-[(E)-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]benzoate
CID 44285144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate?
The IUPAC name of methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate (CID 139544915) is methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate.
What is the SMILES notation for methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate?
The canonical SMILES for methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate is COC(=O)c1ccc(C2(c3ccc4c(c3)C(=O)OC4=O)c3ccccc3-c3ccccc32)cc1C=O.
What is the InChIKey of methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate?
The InChIKey is BMNIDNQNFWCSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O6/c1-35-27(32)20-12-10-18(14-17(20)16-31)30(19-11-13-23-24(15-19)29(34)36-28(23)33)25-8-4-2-6-21(25)22-7-3-5-9-26(22)30/h2-16H,1H3.
What are the key properties of methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate?
methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate has a molecular weight of 474.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-formylbenzoate is sourced from PubChem (CID 139544915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).