N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide

C22H23NO5 — CID 88875486

IUPACN-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCCc1ccc(COC[C@@H](C=O)NC(=O)c2cc3cc(OC)ccc3o2)cc1
InChIInChI=1S/C22H23NO5/c1-3-15-4-6-16(7-5-15)13-27-14-18(12-24)23-22(25)21-11-17-10-19(26-2)8-9-20(17)28-21/h4-12,18H,3,13-14H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyYOBVFHBNTOFODF-GOSISDBHSA-N
MW381.43 g/mol
LogP3.52
Rot. Bonds9

About N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide

N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide (PubChem CID 88875486) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
PubChem CID88875486
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC NameN-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCCc1ccc(COC[C@@H](C=O)NC(=O)c2cc3cc(OC)ccc3o2)cc1
InChIInChI=1S/C22H23NO5/c1-3-15-4-6-16(7-5-15)13-27-14-18(12-24)23-22(25)21-11-17-10-19(26-2)8-9-20(17)28-21/h4-12,18H,3,13-14H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyYOBVFHBNTOFODF-GOSISDBHSA-N
XLogP3.52
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652439
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258
3-[(3-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651354
3-[(3-ethoxyphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651372
3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651997
5-methoxy-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 51432206
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
4-ethyl-N-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]benzamide
CID 95344832
ethyl N-[1-(6-methoxynaphthalen-2-yl)-3-oxopropan-2-yl]carbamate
CID 88744288
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide (CID 88875486) is N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide is CCc1ccc(COC[C@@H](C=O)NC(=O)c2cc3cc(OC)ccc3o2)cc1.
What is the InChIKey of N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is YOBVFHBNTOFODF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-15-4-6-16(7-5-15)13-27-14-18(12-24)23-22(25)21-11-17-10-19(26-2)8-9-20(17)28-21/h4-12,18H,3,13-14H2,1-2H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 88875486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).