3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate

C17H18ClNO4 — CID 134498061

IUPAC3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)OCCC(O)O
InChIInChI=1S/C17H18ClNO4/c1-11-13(18)6-4-8-14(11)19-15-7-3-2-5-12(15)17(22)23-10-9-16(20)21/h2-8,16,19-21H,9-10H2,1H3
InChIKeyQHXDLNYBRJBAAZ-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.25
Rot. Bonds6

About 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate

3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate (PubChem CID 134498061) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate.

Molecular Properties

Compound Name3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate
PubChem CID134498061
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)OCCC(O)O
InChIInChI=1S/C17H18ClNO4/c1-11-13(18)6-4-8-14(11)19-15-7-3-2-5-12(15)17(22)23-10-9-16(20)21/h2-8,16,19-21H,9-10H2,1H3
InChIKeyQHXDLNYBRJBAAZ-UHFFFAOYSA-N
XLogP3.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
CID 140564358
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
CID 164931481
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929
[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
CID 122184082
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
(2-chlorophenyl)methyl 2-anilinobenzoate
CID 5148106
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229184

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate?
The IUPAC name of 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate (CID 134498061) is 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate.
What is the SMILES notation for 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate?
The canonical SMILES for 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate is Cc1c(Cl)cccc1Nc1ccccc1C(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate?
The InChIKey is QHXDLNYBRJBAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-11-13(18)6-4-8-14(11)19-15-7-3-2-5-12(15)17(22)23-10-9-16(20)21/h2-8,16,19-21H,9-10H2,1H3.
What are the key properties of 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate?
3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate has a molecular weight of 335.79 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate is sourced from PubChem (CID 134498061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).