[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

C19H18ClNO6 — CID 8733630

IUPAC[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccc(C=O)cc2)cc1Cl
InChIInChI=1S/C19H18ClNO6/c1-12(19(24)21-14-5-8-17(25-2)16(20)9-14)27-18(23)11-26-15-6-3-13(10-22)4-7-15/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyIFROYAMKTQQEFL-LBPRGKRZSA-N
MW391.81 g/mol
LogP3.11
Rot. Bonds8

About [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (PubChem CID 8733630) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
PubChem CID8733630
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccc(C=O)cc2)cc1Cl
InChIInChI=1S/C19H18ClNO6/c1-12(19(24)21-14-5-8-17(25-2)16(20)9-14)27-18(23)11-26-15-6-3-13(10-22)4-7-15/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyIFROYAMKTQQEFL-LBPRGKRZSA-N
XLogP3.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709720
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 2523575
N-(3-chloro-4-methoxyphenyl)-2-(4-formylphenoxy)acetamide
CID 23409469
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733496
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885540
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733614
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753506
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733486
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832891
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 925231

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate (CID 8733630) is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)COc2ccc(C=O)cc2)cc1Cl.
What is the InChIKey of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
The InChIKey is IFROYAMKTQQEFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-12(19(24)21-14-5-8-17(25-2)16(20)9-14)27-18(23)11-26-15-6-3-13(10-22)4-7-15/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate?
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate has a molecular weight of 391.81 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 8733630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).