2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate

C18H16Cl3NO3 — CID 2304658

IUPAC2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc2ccccc12
InChIInChI=1S/C18H16Cl3NO3/c19-14(18(20)21)11-25-17(24)10-4-9-16(23)22-15-8-3-6-12-5-1-2-7-13(12)15/h1-3,5-8H,4,9-11H2,(H,22,23)
InChIKeyDJQCJZUGNZOWOF-UHFFFAOYSA-N
MW400.69 g/mol
LogP5.38
Rot. Bonds7

About 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate

2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate (PubChem CID 2304658) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate.

Molecular Properties

Compound Name2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate
PubChem CID2304658
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Name2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc2ccccc12
InChIInChI=1S/C18H16Cl3NO3/c19-14(18(20)21)11-25-17(24)10-4-9-16(23)22-15-8-3-6-12-5-1-2-7-13(12)15/h1-3,5-8H,4,9-11H2,(H,22,23)
InChIKeyDJQCJZUGNZOWOF-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
The IUPAC name of 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate (CID 2304658) is 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate.
What is the SMILES notation for 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
The canonical SMILES for 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate is O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc2ccccc12.
What is the InChIKey of 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
The InChIKey is DJQCJZUGNZOWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c19-14(18(20)21)11-25-17(24)10-4-9-16(23)22-15-8-3-6-12-5-1-2-7-13(12)15/h1-3,5-8H,4,9-11H2,(H,22,23).
What are the key properties of 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate?
2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate has a molecular weight of 400.69 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloroprop-2-enyl 5-(naphthalen-1-ylamino)-5-oxopentanoate is sourced from PubChem (CID 2304658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).