(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid

C16H12Br2ClNO6 — CID 71198054

IUPAC(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid
SMILESO=C(O)[C@H](O)Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2Cl)c(Br)c1
InChIInChI=1S/C16H12Br2ClNO6/c17-10-4-8(6-13(21)16(22)23)5-11(18)15(10)26-7-9-2-1-3-12(14(9)19)20(24)25/h1-5,13,21H,6-7H2,(H,22,23)/t13-/m1/s1
InChIKeyYKTQLCGOPGJBPI-CYBMUJFWSA-N
MW509.53 g/mol
LogP4.34
Rot. Bonds7

About (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid

(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid (PubChem CID 71198054) has the molecular formula C16H12Br2ClNO6 and a molecular weight of 509.53 g/mol. Its IUPAC name is (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid
PubChem CID71198054
Molecular FormulaC16H12Br2ClNO6
Molecular Weight509.53 g/mol
Exact Mass506.87
IUPAC Name(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid
SMILESO=C(O)[C@H](O)Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2Cl)c(Br)c1
InChIInChI=1S/C16H12Br2ClNO6/c17-10-4-8(6-13(21)16(22)23)5-11(18)15(10)26-7-9-2-1-3-12(14(9)19)20(24)25/h1-5,13,21H,6-7H2,(H,22,23)/t13-/m1/s1
InChIKeyYKTQLCGOPGJBPI-CYBMUJFWSA-N
XLogP4.34
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]-2-hydroxypropanoic acid
CID 10116680
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
methyl (2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate
CID 87824795
methyl 3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoate
CID 87813527
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
CID 18622058
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
CID 10166641
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid (CID 71198054) is (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid is O=C(O)[C@H](O)Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2Cl)c(Br)c1.
What is the InChIKey of (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid?
The InChIKey is YKTQLCGOPGJBPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12Br2ClNO6/c17-10-4-8(6-13(21)16(22)23)5-11(18)15(10)26-7-9-2-1-3-12(14(9)19)20(24)25/h1-5,13,21H,6-7H2,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid?
(2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid has a molecular weight of 509.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3,5-dibromo-4-[(2-chloro-3-nitrophenyl)methoxy]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 71198054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).