(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate

C17H14O5 — CID 162886878

IUPAC(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate
SMILESCOc1c2cccc(C)c2c(C=O)c2c(OC(C)=O)coc12
InChIInChI=1S/C17H14O5/c1-9-5-4-6-11-14(9)12(7-18)15-13(22-10(2)19)8-21-17(15)16(11)20-3/h4-8H,1-3H3
InChIKeyHIIVLPLDKOHUKR-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.64
Rot. Bonds3

About (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate

(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate (PubChem CID 162886878) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate.

Molecular Properties

Compound Name(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate
PubChem CID162886878
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate
SMILESCOc1c2cccc(C)c2c(C=O)c2c(OC(C)=O)coc12
InChIInChI=1S/C17H14O5/c1-9-5-4-6-11-14(9)12(7-18)15-13(22-10(2)19)8-21-17(15)16(11)20-3/h4-8H,1-3H3
InChIKeyHIIVLPLDKOHUKR-UHFFFAOYSA-N
XLogP3.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[4-(hydroxymethyl)-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl]methanol
CID 71383622
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
9-methoxy-4,5-dimethylbenzo[f][1]benzofuran
CID 162989540
(6-methoxy-4-methyl-1-benzofuran-3-yl) acetate
CID 121010304
1-benzofuran-3-yl acetate
CID 2769621
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
(1-formylnaphthalen-2-yl) acetate
CID 2063426
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde
CID 162921126
1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
CID 68764858
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866

Frequently Asked Questions

What is the IUPAC name of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate?
The IUPAC name of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate (CID 162886878) is (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate.
What is the SMILES notation for (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate?
The canonical SMILES for (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate is COc1c2cccc(C)c2c(C=O)c2c(OC(C)=O)coc12.
What is the InChIKey of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate?
The InChIKey is HIIVLPLDKOHUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-9-5-4-6-11-14(9)12(7-18)15-13(22-10(2)19)8-21-17(15)16(11)20-3/h4-8H,1-3H3.
What are the key properties of (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate?
(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate has a molecular weight of 298.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate is sourced from PubChem (CID 162886878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).