methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate

C11H12Cl2INO3 — CID 168639740

IUPACmethyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
SMILESCOC(=O)c1ccc(NCC(O)CCl)c(I)c1Cl
InChIInChI=1S/C11H12Cl2INO3/c1-18-11(17)7-2-3-8(10(14)9(7)13)15-5-6(16)4-12/h2-3,6,15-16H,4-5H2,1H3
InChIKeyPFAFTSLQDOAQPT-UHFFFAOYSA-N
MW404.03 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate

methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate (PubChem CID 168639740) has the molecular formula C11H12Cl2INO3 and a molecular weight of 404.03 g/mol. Its IUPAC name is methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
PubChem CID168639740
Molecular FormulaC11H12Cl2INO3
Molecular Weight404.03 g/mol
Exact Mass402.92
IUPAC Namemethyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
SMILESCOC(=O)c1ccc(NCC(O)CCl)c(I)c1Cl
InChIInChI=1S/C11H12Cl2INO3/c1-18-11(17)7-2-3-8(10(14)9(7)13)15-5-6(16)4-12/h2-3,6,15-16H,4-5H2,1H3
InChIKeyPFAFTSLQDOAQPT-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.03
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
CID 168637047
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161
2-chloro-3-[(3-chloro-2-hydroxypropyl)amino]-6-methylphenol
CID 168640691
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate?
The IUPAC name of methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate (CID 168639740) is methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate?
The canonical SMILES for methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate is COC(=O)c1ccc(NCC(O)CCl)c(I)c1Cl.
What is the InChIKey of methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate?
The InChIKey is PFAFTSLQDOAQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2INO3/c1-18-11(17)7-2-3-8(10(14)9(7)13)15-5-6(16)4-12/h2-3,6,15-16H,4-5H2,1H3.
What are the key properties of methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate?
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate has a molecular weight of 404.03 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate is sourced from PubChem (CID 168639740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).