(4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate

C21H15ClO3 — CID 7931004

IUPAC(4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCc1cc(Cl)ccc1OC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C21H15ClO3/c1-13-10-16(22)7-9-18(13)25-20(23)11-15-12-24-19-8-6-14-4-2-3-5-17(14)21(15)19/h2-10,12H,11H2,1H3
InChIKeyJHQBTTQAWFDVMF-UHFFFAOYSA-N
MW350.80 g/mol
LogP5.70
Rot. Bonds3

About (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate

(4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 7931004) has the molecular formula C21H15ClO3 and a molecular weight of 350.80 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID7931004
Molecular FormulaC21H15ClO3
Molecular Weight350.80 g/mol
Exact Mass350.07
IUPAC Name(4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCc1cc(Cl)ccc1OC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C21H15ClO3/c1-13-10-16(22)7-9-18(13)25-20(23)11-15-12-24-19-8-6-14-4-2-3-5-17(14)21(15)19/h2-10,12H,11H2,1H3
InChIKeyJHQBTTQAWFDVMF-UHFFFAOYSA-N
XLogP5.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.80
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate
CID 7741516
2-(2-chlorophenoxy)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901560
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525666
2-benzo[e][1]benzofuran-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 9469786
2-benzo[e][1]benzofuran-1-yl-N-methoxy-N-methylacetamide
CID 18109883
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901535
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737744
benzo[e][1]benzofuran-1-ylmethanol
CID 13405240
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737741
N'-(2-benzo[e][1]benzofuran-1-ylacetyl)-2-methylbenzohydrazide
CID 4728287
2-benzo[e][1]benzofuran-1-yl-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 18112615

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate (CID 7931004) is (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate is Cc1cc(Cl)ccc1OC(=O)Cc1coc2ccc3ccccc3c12.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is JHQBTTQAWFDVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO3/c1-13-10-16(22)7-9-18(13)25-20(23)11-15-12-24-19-8-6-14-4-2-3-5-17(14)21(15)19/h2-10,12H,11H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate?
(4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 350.80 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 7931004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).