2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid

C19H20ClNO6 — CID 1287453

IUPAC2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C19H20ClNO6/c1-10-7-12(20)5-6-15(10)27-11(2)18(22)21-14-9-17(26-4)16(25-3)8-13(14)19(23)24/h5-9,11H,1-4H3,(H,21,22)(H,23,24)/t11-/m1/s1
InChIKeyZOPWTPRZLWGGHO-LLVKDONJSA-N
MW393.82 g/mol
LogP3.77
Rot. Bonds7

About 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid

2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 1287453) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID1287453
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C19H20ClNO6/c1-10-7-12(20)5-6-15(10)27-11(2)18(22)21-14-9-17(26-4)16(25-3)8-13(14)19(23)24/h5-9,11H,1-4H3,(H,21,22)(H,23,24)/t11-/m1/s1
InChIKeyZOPWTPRZLWGGHO-LLVKDONJSA-N
XLogP3.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1222422
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
3-[2-(4-chloro-2-methylphenoxy)propanoylamino]-4-methoxy-N-methylbenzamide
CID 87001794
2-(4-chloro-2-methylphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 2788084
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
(2R)-2-(4-chloro-2-methylphenoxy)-N-(2-fluorophenyl)propanamide
CID 724043
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7409517
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7916291

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid (CID 1287453) is 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is ZOPWTPRZLWGGHO-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-10-7-12(20)5-6-15(10)27-11(2)18(22)21-14-9-17(26-4)16(25-3)8-13(14)19(23)24/h5-9,11H,1-4H3,(H,21,22)(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid?
2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 393.82 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 1287453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).