[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H18ClNO6 — CID 7228551

IUPAC[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H18ClNO6/c1-11(20(26)23-16-9-12(22)7-8-18(16)28-2)29-21(27)15-10-17(24)13-5-3-4-6-14(13)19(15)25/h3-11,24-25H,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyYEMQVGQZOBNTSX-LLVKDONJSA-N
MW415.83 g/mol
LogP4.10
Rot. Bonds5

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228551) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228551
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H18ClNO6/c1-11(20(26)23-16-9-12(22)7-8-18(16)28-2)29-21(27)15-10-17(24)13-5-3-4-6-14(13)19(15)25/h3-11,24-25H,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyYEMQVGQZOBNTSX-LLVKDONJSA-N
XLogP4.10
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468159
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228552
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 8816537
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631331
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228606
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228551) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate is COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is YEMQVGQZOBNTSX-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-11(20(26)23-16-9-12(22)7-8-18(16)28-2)29-21(27)15-10-17(24)13-5-3-4-6-14(13)19(15)25/h3-11,24-25H,1-2H3,(H,23,26)/t11-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate?
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 415.83 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).