[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

C23H27NO6 — CID 9478773

IUPAC[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)c2ccc([C@H](C)NC(C)=O)cc2)ccc1OC
InChIInChI=1S/C23H27NO6/c1-5-29-13-20-12-19(10-11-22(20)28-4)23(27)30-14-21(26)18-8-6-17(7-9-18)15(2)24-16(3)25/h6-12,15H,5,13-14H2,1-4H3,(H,24,25)/t15-/m0/s1
InChIKeyKZINIZLDPFSQKM-HNNXBMFYSA-N
MW413.47 g/mol
LogP3.47
Rot. Bonds10

About [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 9478773) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID9478773
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)c2ccc([C@H](C)NC(C)=O)cc2)ccc1OC
InChIInChI=1S/C23H27NO6/c1-5-29-13-20-12-19(10-11-22(20)28-4)23(27)30-14-21(26)18-8-6-17(7-9-18)15(2)24-16(3)25/h6-12,15H,5,13-14H2,1-4H3,(H,24,25)/t15-/m0/s1
InChIKeyKZINIZLDPFSQKM-HNNXBMFYSA-N
XLogP3.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9381401
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 9381311
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619753
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619399
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618837
(2-benzamido-2-oxoethyl) 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619174
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619530
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619692
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619677
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619206
[2-[4-(1-acetamidoethyl)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 47013909

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 9478773) is [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)OCC(=O)c2ccc([C@H](C)NC(C)=O)cc2)ccc1OC.
What is the InChIKey of [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is KZINIZLDPFSQKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-5-29-13-20-12-19(10-11-22(20)28-4)23(27)30-14-21(26)18-8-6-17(7-9-18)15(2)24-16(3)25/h6-12,15H,5,13-14H2,1-4H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 413.47 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 9478773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).