[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

C19H17ClFNO6 — CID 7753468

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H17ClFNO6/c1-11(19(25)22-15-5-4-13(21)8-14(15)20)28-18(24)10-27-16-6-3-12(9-23)7-17(16)26-2/h3-9,11H,10H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyMFJLJYSFXCFIJA-NSHDSACASA-N
MW409.80 g/mol
LogP3.25
Rot. Bonds8

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753468) has the molecular formula C19H17ClFNO6 and a molecular weight of 409.80 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753468
Molecular FormulaC19H17ClFNO6
Molecular Weight409.80 g/mol
Exact Mass409.07
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H17ClFNO6/c1-11(19(25)22-15-5-4-13(21)8-14(15)20)28-18(24)10-27-16-6-3-12(9-23)7-17(16)26-2/h3-9,11H,10H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyMFJLJYSFXCFIJA-NSHDSACASA-N
XLogP3.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.25
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-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739360
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-ethoxy-4-formylphenoxy)propanamide
CID 8009841
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988337
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966022
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968844
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753506
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
N-(2-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 26692807
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855481
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735384

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753468) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is MFJLJYSFXCFIJA-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClFNO6/c1-11(19(25)22-15-5-4-13(21)8-14(15)20)28-18(24)10-27-16-6-3-12(9-23)7-17(16)26-2/h3-9,11H,10H2,1-2H3,(H,22,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 409.80 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).