methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate

C16H13ClINO3 — CID 140627993

IUPACmethyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(Cl)C(=O)C(I)c2ccccc2)c1
InChIInChI=1S/C16H13ClINO3/c1-22-16(21)12-8-5-9-13(10-12)19(17)15(20)14(18)11-6-3-2-4-7-11/h2-10,14H,1H3
InChIKeyICYRIDLNGORJFM-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.14
Rot. Bonds4

About methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate

methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate (PubChem CID 140627993) has the molecular formula C16H13ClINO3 and a molecular weight of 429.64 g/mol. Its IUPAC name is methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate
PubChem CID140627993
Molecular FormulaC16H13ClINO3
Molecular Weight429.64 g/mol
Exact Mass428.96
IUPAC Namemethyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(Cl)C(=O)C(I)c2ccccc2)c1
InChIInChI=1S/C16H13ClINO3/c1-22-16(21)12-8-5-9-13(10-12)19(17)15(20)14(18)11-6-3-2-4-7-11/h2-10,14H,1H3
InChIKeyICYRIDLNGORJFM-UHFFFAOYSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-(dibromomethyl)benzoate
CID 11174289
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776

Frequently Asked Questions

What is the IUPAC name of methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate (CID 140627993) is methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate is COC(=O)c1cccc(N(Cl)C(=O)C(I)c2ccccc2)c1.
What is the InChIKey of methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate?
The InChIKey is ICYRIDLNGORJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO3/c1-22-16(21)12-8-5-9-13(10-12)19(17)15(20)14(18)11-6-3-2-4-7-11/h2-10,14H,1H3.
What are the key properties of methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate?
methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate has a molecular weight of 429.64 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 140627993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).