methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate

C17H15Br2ClFNO3 — CID 87824795

IUPACmethyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)[C@@H](F)Cc1cc(Br)c(OCc2cccc(N)c2Cl)c(Br)c1
InChIInChI=1S/C17H15Br2ClFNO3/c1-24-17(23)13(21)7-9-5-11(18)16(12(19)6-9)25-8-10-3-2-4-14(22)15(10)20/h2-6,13H,7-8,22H2,1H3/t13-/m0/s1
InChIKeyBBLRTQKFCDTNRH-ZDUSSCGKSA-N
MW495.57 g/mol
LogP5.08
Rot. Bonds6

About methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate

methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate (PubChem CID 87824795) has the molecular formula C17H15Br2ClFNO3 and a molecular weight of 495.57 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate
PubChem CID87824795
Molecular FormulaC17H15Br2ClFNO3
Molecular Weight495.57 g/mol
Exact Mass492.91
IUPAC Namemethyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)[C@@H](F)Cc1cc(Br)c(OCc2cccc(N)c2Cl)c(Br)c1
InChIInChI=1S/C17H15Br2ClFNO3/c1-24-17(23)13(21)7-9-5-11(18)16(12(19)6-9)25-8-10-3-2-4-14(22)15(10)20/h2-6,13H,7-8,22H2,1H3/t13-/m0/s1
InChIKeyBBLRTQKFCDTNRH-ZDUSSCGKSA-N
XLogP5.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate
CID 87813527
methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
CID 57435286
3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-hydroxypropanoic acid
CID 69398929
methyl 3-[4-[4-amino-3-(ethylamino)phenoxy]-3,5-dibromophenyl]-2-fluoropropanoate
CID 87484894
3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid
CID 87884384
(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid
CID 71198054
1,3-dibromo-2-[(2-chloro-3-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745489
methyl 2-amino-6-[(2-chloro-6-fluorophenoxy)methyl]benzoate
CID 104825565
2-amino-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium
CID 69202092
methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
CID 104825528
methyl 2-amino-6-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107341836
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
CID 10166641

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
The IUPAC name of methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate (CID 87824795) is methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
The canonical SMILES for methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate is COC(=O)[C@@H](F)Cc1cc(Br)c(OCc2cccc(N)c2Cl)c(Br)c1.
What is the InChIKey of methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
The InChIKey is BBLRTQKFCDTNRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15Br2ClFNO3/c1-24-17(23)13(21)7-9-5-11(18)16(12(19)6-9)25-8-10-3-2-4-14(22)15(10)20/h2-6,13H,7-8,22H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate?
methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate has a molecular weight of 495.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate is sourced from PubChem (CID 87824795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).