methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate

C16H15ClINO2 — CID 43778955

IUPACmethyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2ccc(I)cc2)ccc1Cl
InChIInChI=1S/C16H15ClINO2/c1-10(11-3-5-12(18)6-4-11)19-13-7-8-15(17)14(9-13)16(20)21-2/h3-10,19H,1-2H3
InChIKeyFORXWOYPBOJNSC-UHFFFAOYSA-N
MW415.66 g/mol
LogP4.90
Rot. Bonds4

About methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate

methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate (PubChem CID 43778955) has the molecular formula C16H15ClINO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
PubChem CID43778955
Molecular FormulaC16H15ClINO2
Molecular Weight415.66 g/mol
Exact Mass414.98
IUPAC Namemethyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2ccc(I)cc2)ccc1Cl
InChIInChI=1S/C16H15ClINO2/c1-10(11-3-5-12(18)6-4-11)19-13-7-8-15(17)14(9-13)16(20)21-2/h3-10,19H,1-2H3
InChIKeyFORXWOYPBOJNSC-UHFFFAOYSA-N
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
2-chloro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43736310
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
methyl N-[4-[1-(4-iodophenyl)ethylamino]phenyl]carbamate
CID 43787990
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
CID 43784580
methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192423
N-[3-[1-(4-iodophenyl)ethylamino]phenyl]acetamide
CID 43761396

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate (CID 43778955) is methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate is COC(=O)c1cc(NC(C)c2ccc(I)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate?
The InChIKey is FORXWOYPBOJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClINO2/c1-10(11-3-5-12(18)6-4-11)19-13-7-8-15(17)14(9-13)16(20)21-2/h3-10,19H,1-2H3.
What are the key properties of methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate?
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate has a molecular weight of 415.66 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate is sourced from PubChem (CID 43778955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).