formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate

C33H18O6 — CID 123482394

IUPACformyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate
SMILESCc1cc2cc3ccccc3c(-c3c4ccccc4cc4cc5c(cc34)C(=O)OC5=O)c2cc1C(=O)OC=O
InChIInChI=1S/C33H18O6/c1-17-10-20-11-18-6-2-4-8-22(18)29(25(20)14-24(17)31(35)38-16-34)30-23-9-5-3-7-19(23)12-21-13-27-28(15-26(21)30)33(37)39-32(27)36/h2-16H,1H3
InChIKeyVFXLNRRWTPKRIA-UHFFFAOYSA-N
MW510.50 g/mol
LogP6.90
Rot. Bonds3

About formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate

formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate (PubChem CID 123482394) has the molecular formula C33H18O6 and a molecular weight of 510.50 g/mol. Its IUPAC name is formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate.

Molecular Properties

Compound Nameformyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate
PubChem CID123482394
Molecular FormulaC33H18O6
Molecular Weight510.50 g/mol
Exact Mass510.11
IUPAC Nameformyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate
SMILESCc1cc2cc3ccccc3c(-c3c4ccccc4cc4cc5c(cc34)C(=O)OC5=O)c2cc1C(=O)OC=O
InChIInChI=1S/C33H18O6/c1-17-10-20-11-18-6-2-4-8-22(18)29(25(20)14-24(17)31(35)38-16-34)30-23-9-5-3-7-19(23)12-21-13-27-28(15-26(21)30)33(37)39-32(27)36/h2-16H,1H3
InChIKeyVFXLNRRWTPKRIA-UHFFFAOYSA-N
XLogP6.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 56.90
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

formyl 31-methyl-7,9,19,21,40,42-hexaoxo-8,20,41-trioxa-46,47,48,49-tetrazadodecacyclo[34.9.1.13,13.115,25.127,34.04,12.06,10.016,24.018,22.028,33.037,45.039,43]nonatetraconta-1,3,5,10,12,14,16,18(22),23,25,27,29,31,33,35,37,39(43),44-octadecaene-30-carboxylate
CID 174099671
formyl 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoate
CID 144950317
methyl 2-tetracen-5-ylbenzoate
CID 86720844
3-methyl-2-tetracen-5-ylbenzoic acid
CID 90199258
naphtho[2,3-f][2]benzofuran-1,3-dione
CID 11096934
9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene
CID 123193685
phenanthro[9,10-f][2]benzofuran-10,12-dione
CID 15267806
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886
(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158219891
9-anthracen-9-ylanthracene;toluene
CID 86148014
10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 57370960
2-[1-[2-(2-hydroxyphenyl)-3-methylnaphthalen-1-yl]-3-methylnaphthalen-2-yl]phenol
CID 4181148

Frequently Asked Questions

What is the IUPAC name of formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate?
The IUPAC name of formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate (CID 123482394) is formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate.
What is the SMILES notation for formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate?
The canonical SMILES for formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate is Cc1cc2cc3ccccc3c(-c3c4ccccc4cc4cc5c(cc34)C(=O)OC5=O)c2cc1C(=O)OC=O.
What is the InChIKey of formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate?
The InChIKey is VFXLNRRWTPKRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18O6/c1-17-10-20-11-18-6-2-4-8-22(18)29(25(20)14-24(17)31(35)38-16-34)30-23-9-5-3-7-19(23)12-21-13-27-28(15-26(21)30)33(37)39-32(27)36/h2-16H,1H3.
What are the key properties of formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate?
formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate has a molecular weight of 510.50 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 9-(1,3-dioxonaphtho[3,2-f][2]benzofuran-5-yl)-3-methylanthracene-2-carboxylate is sourced from PubChem (CID 123482394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).