(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

C22H15BrClNO5S — CID 68543546

IUPAC(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C22H15BrClNO5S/c23-15-4-1-13(2-5-15)12-31-21(22(28)17-11-16(24)6-8-19(17)26)10-14-3-7-20(27)18(9-14)25(29)30/h1-11,26-27H,12H2/b21-10+
InChIKeyLBLZEYYLYIZZGS-UFFVCSGVSA-N
MW520.79 g/mol
LogP6.58
Rot. Bonds7

About (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 68543546) has the molecular formula C22H15BrClNO5S and a molecular weight of 520.79 g/mol. Its IUPAC name is (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID68543546
Molecular FormulaC22H15BrClNO5S
Molecular Weight520.79 g/mol
Exact Mass518.95
IUPAC Name(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C22H15BrClNO5S/c23-15-4-1-13(2-5-15)12-31-21(22(28)17-11-16(24)6-8-19(17)26)10-14-3-7-20(27)18(9-14)25(29)30/h1-11,26-27H,12H2/b21-10+
InChIKeyLBLZEYYLYIZZGS-UFFVCSGVSA-N
XLogP6.58
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 24959281
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52949498
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 68539880
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 46865999
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68542482
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 68543587
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (CID 68543546) is (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1cc(Cl)ccc1O.
What is the InChIKey of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is LBLZEYYLYIZZGS-UFFVCSGVSA-N. The full InChI is InChI=1S/C22H15BrClNO5S/c23-15-4-1-13(2-5-15)12-31-21(22(28)17-11-16(24)6-8-19(17)26)10-14-3-7-20(27)18(9-14)25(29)30/h1-11,26-27H,12H2/b21-10+.
What are the key properties of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 520.79 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 68543546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).