[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate

C12H12Cl3NO5 — CID 4168116

IUPAC[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate
SMILESCOC(=O)NC(OC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO5/c1-19-8-5-3-7(4-6-8)9(17)21-10(12(13,14)15)16-11(18)20-2/h3-6,10H,1-2H3,(H,16,18)
InChIKeyNQVJHVTVVJUFDG-UHFFFAOYSA-N
MW356.59 g/mol
LogP2.90
Rot. Bonds4

About [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate

[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate (PubChem CID 4168116) has the molecular formula C12H12Cl3NO5 and a molecular weight of 356.59 g/mol. Its IUPAC name is [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate
PubChem CID4168116
Molecular FormulaC12H12Cl3NO5
Molecular Weight356.59 g/mol
Exact Mass354.98
IUPAC Name[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate
SMILESCOC(=O)NC(OC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO5/c1-19-8-5-3-7(4-6-8)9(17)21-10(12(13,14)15)16-11(18)20-2/h3-6,10H,1-2H3,(H,16,18)
InChIKeyNQVJHVTVVJUFDG-UHFFFAOYSA-N
XLogP2.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
CID 1381271
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
anisole;methyl 4-methoxybenzoate
CID 158093995
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
[4-[1-(methylamino)ethoxycarbonyl]phenyl] 4-methoxybenzoate
CID 163496944

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate?
The IUPAC name of [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate (CID 4168116) is [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate.
What is the SMILES notation for [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate?
The canonical SMILES for [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate is COC(=O)NC(OC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate?
The InChIKey is NQVJHVTVVJUFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO5/c1-19-8-5-3-7(4-6-8)9(17)21-10(12(13,14)15)16-11(18)20-2/h3-6,10H,1-2H3,(H,16,18).
What are the key properties of [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate?
[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate has a molecular weight of 356.59 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-(methoxycarbonylamino)ethyl] 4-methoxybenzoate is sourced from PubChem (CID 4168116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).