1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate

C21H22ClNO3 — CID 86890607

IUPAC1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c1-14(24)23-20(16-6-9-18(22)10-7-16)13-21(25)26-19-11-8-15-4-2-3-5-17(15)12-19/h2-7,9-10,19-20H,8,11-13H2,1H3,(H,23,24)
InChIKeyIPXNSKGXAKYCOY-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.01
Rot. Bonds5

About 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate

1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 86890607) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID86890607
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c1-14(24)23-20(16-6-9-18(22)10-7-16)13-21(25)26-19-11-8-15-4-2-3-5-17(15)12-19/h2-7,9-10,19-20H,8,11-13H2,1H3,(H,23,24)
InChIKeyIPXNSKGXAKYCOY-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate (CID 86890607) is 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OC1CCc2ccccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is IPXNSKGXAKYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-14(24)23-20(16-6-9-18(22)10-7-16)13-21(25)26-19-11-8-15-4-2-3-5-17(15)12-19/h2-7,9-10,19-20H,8,11-13H2,1H3,(H,23,24).
What are the key properties of 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate?
1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 371.86 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 86890607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).