N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

C18H20ClNO3 — CID 20861391

IUPACN-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2Cl)C2(CCCCC2)OC1=O
InChIInChI=1S/C18H20ClNO3/c1-12-15(18(23-17(12)22)9-5-2-6-10-18)16(21)20-11-13-7-3-4-8-14(13)19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyMNPAARDEDAYZAT-UHFFFAOYSA-N
MW333.81 g/mol
LogP3.53
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20861391) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID20861391
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC NameN-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2Cl)C2(CCCCC2)OC1=O
InChIInChI=1S/C18H20ClNO3/c1-12-15(18(23-17(12)22)9-5-2-6-10-18)16(21)20-11-13-7-3-4-8-14(13)19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyMNPAARDEDAYZAT-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (CID 20861391) is N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NCc2ccccc2Cl)C2(CCCCC2)OC1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is MNPAARDEDAYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-12-15(18(23-17(12)22)9-5-2-6-10-18)16(21)20-11-13-7-3-4-8-14(13)19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 333.81 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20861391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).