ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate

C21H23NO3 — CID 138512223

IUPACethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2CCC(NC(C)=O)c3ccccc32)cc1
InChIInChI=1S/C21H23NO3/c1-3-25-21(24)16-10-8-15(9-11-16)17-12-13-20(22-14(2)23)19-7-5-4-6-18(17)19/h4-11,17,20H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyMOHJGALVWDLCGL-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.97
Rot. Bonds4

About ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate

ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate (PubChem CID 138512223) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate
PubChem CID138512223
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2CCC(NC(C)=O)c3ccccc32)cc1
InChIInChI=1S/C21H23NO3/c1-3-25-21(24)16-10-8-15(9-11-16)17-12-13-20(22-14(2)23)19-7-5-4-6-18(17)19/h4-11,17,20H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyMOHJGALVWDLCGL-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-[(1R,4R)-4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl]benzoate
CID 147906659
N-[4-(3-chloro-4-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 77395507
N-[(1S)-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 70619318
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
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CID 164681633
ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
CID 138984880
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 2-cyclopropylbenzoate
CID 118105330
CID 158970570
CID 158970570
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate (CID 138512223) is ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate is CCOC(=O)c1ccc(C2CCC(NC(C)=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate?
The InChIKey is MOHJGALVWDLCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-25-21(24)16-10-8-15(9-11-16)17-12-13-20(22-14(2)23)19-7-5-4-6-18(17)19/h4-11,17,20H,3,12-13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate?
ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate has a molecular weight of 337.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamido-1,2,3,4-tetrahydronaphthalen-1-yl)benzoate is sourced from PubChem (CID 138512223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).