2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid

C17H10BrClN2O5 — CID 126207514

IUPAC2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10BrClN2O5/c18-14-6-10(7-15(19)17(14)26-9-16(22)23)5-12(8-20)11-1-3-13(4-2-11)21(24)25/h1-7H,9H2,(H,22,23)/b12-5-
InChIKeyLCKZHCRCQSEYGF-XGICHPGQSA-N
MW437.63 g/mol
LogP4.54
Rot. Bonds6

About 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 126207514) has the molecular formula C17H10BrClN2O5 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
PubChem CID126207514
Molecular FormulaC17H10BrClN2O5
Molecular Weight437.63 g/mol
Exact Mass435.95
IUPAC Name2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10BrClN2O5/c18-14-6-10(7-15(19)17(14)26-9-16(22)23)5-12(8-20)11-1-3-13(4-2-11)21(24)25/h1-7H,9H2,(H,22,23)/b12-5-
InChIKeyLCKZHCRCQSEYGF-XGICHPGQSA-N
XLogP4.54
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268149
(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376761
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
(E)-3-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376694

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid (CID 126207514) is 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid is N#C/C(=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is LCKZHCRCQSEYGF-XGICHPGQSA-N. The full InChI is InChI=1S/C17H10BrClN2O5/c18-14-6-10(7-15(19)17(14)26-9-16(22)23)5-12(8-20)11-1-3-13(4-2-11)21(24)25/h1-7H,9H2,(H,22,23)/b12-5-.
What are the key properties of 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 437.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 126207514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).