ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid

C28H29NO4 — CID 144727167

IUPACethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
SMILESCC.CCc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H23NO4.C2H6/c1-4-16-13-22-21(14-20(16)18-6-5-7-19(12-18)26(29)30)23(25(28)27-3)24(31-22)17-10-8-15(2)9-11-17;1-2/h5-14H,4H2,1-3H3,(H,27,28)(H,29,30);1-2H3
InChIKeySIFQCRFWEHCVQY-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.72
Rot. Bonds5

About ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid

ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid (PubChem CID 144727167) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Nameethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
PubChem CID144727167
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
SMILESCC.CCc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H23NO4.C2H6/c1-4-16-13-22-21(14-20(16)18-6-5-7-19(12-18)26(29)30)23(25(28)27-3)24(31-22)17-10-8-15(2)9-11-17;1-2/h5-14H,4H2,1-3H3,(H,27,28)(H,29,30);1-2H3
InChIKeySIFQCRFWEHCVQY-UHFFFAOYSA-N
XLogP6.72
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate
CID 134215680
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 158378078
N,5-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
CID 10333083
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159811461
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
5-[3-(3-cyanopiperazine-1-carbonyl)phenyl]-6-(ethylamino)-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134412801

Frequently Asked Questions

What is the IUPAC name of ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid (CID 144727167) is ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid is CC.CCc1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is SIFQCRFWEHCVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4.C2H6/c1-4-16-13-22-21(14-20(16)18-6-5-7-19(12-18)26(29)30)23(25(28)27-3)24(31-22)17-10-8-15(2)9-11-17;1-2/h5-14H,4H2,1-3H3,(H,27,28)(H,29,30);1-2H3.
What are the key properties of ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid?
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 443.54 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 144727167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).