(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone

C18H16O3 — CID 155287233

IUPAC(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone
SMILES[2H]c1c([2H])c([2H])c2c(C(=O)c3ccc(OC)cc3)c(CC)oc2c1[2H]
InChIInChI=1S/C18H16O3/c1-3-15-17(14-6-4-5-7-16(14)21-15)18(19)12-8-10-13(20-2)11-9-12/h4-11H,3H2,1-2H3/i4D,5D,6D,7D
InChIKeyTTXQKBMNVDJBPZ-UGWFXTGHSA-N
MW284.35 g/mol
LogP4.23
Rot. Bonds4

About (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone

(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone (PubChem CID 155287233) has the molecular formula C18H16O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone
PubChem CID155287233
Molecular FormulaC18H16O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone
SMILES[2H]c1c([2H])c([2H])c2c(C(=O)c3ccc(OC)cc3)c(CC)oc2c1[2H]
InChIInChI=1S/C18H16O3/c1-3-15-17(14-6-4-5-7-16(14)21-15)18(19)12-8-10-13(20-2)11-9-12/h4-11H,3H2,1-2H3/i4D,5D,6D,7D
InChIKeyTTXQKBMNVDJBPZ-UGWFXTGHSA-N
XLogP4.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-2-ethyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 177260397
(4-chloro-2-ethyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 177260414
(2-ethyl-4-methyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 177260422
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
CID 160722604
CID 160722604
(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methanone
CID 43160962
[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate
CID 167660892
CID 175753883
CID 175753883
methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)anilino]acetate
CID 139644437
(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 877207
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
2-(5-ethylfuran-2-yl)-1-(4-methoxyphenyl)ethanone
CID 154926215

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone (CID 155287233) is (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone is [2H]c1c([2H])c([2H])c2c(C(=O)c3ccc(OC)cc3)c(CC)oc2c1[2H].
What is the InChIKey of (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone?
The InChIKey is TTXQKBMNVDJBPZ-UGWFXTGHSA-N. The full InChI is InChI=1S/C18H16O3/c1-3-15-17(14-6-4-5-7-16(14)21-15)18(19)12-8-10-13(20-2)11-9-12/h4-11H,3H2,1-2H3/i4D,5D,6D,7D.
What are the key properties of (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone?
(4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone has a molecular weight of 284.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(4,5,6,7-tetradeuterio-2-ethyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 155287233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).