2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid

C34H32ClNO10S2 — CID 70198153

IUPAC2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc([N+](=O)[O-])c1.CSc1cc(OCC(=O)O)c(SC)cc1Cl.O=C(O)C(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C14H12O3.C10H11ClO3S2.C10H9NO4/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10;1-15-8-4-7(14-5-10(12)13)9(16-2)3-6(8)11;1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h1-9,13,15H,(H,16,17);3-4H,5H2,1-2H3,(H,12,13);2-6H,1H3,(H,12,13)/b;;7-5+
InChIKeySTIUIUGFYXFUGY-AWHULUMYSA-N
MW714.21 g/mol
LogP7.94
Rot. Bonds11

About 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid

2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid (PubChem CID 70198153) has the molecular formula C34H32ClNO10S2 and a molecular weight of 714.21 g/mol. Its IUPAC name is 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid
PubChem CID70198153
Molecular FormulaC34H32ClNO10S2
Molecular Weight714.21 g/mol
Exact Mass713.12
IUPAC Name2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc([N+](=O)[O-])c1.CSc1cc(OCC(=O)O)c(SC)cc1Cl.O=C(O)C(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C14H12O3.C10H11ClO3S2.C10H9NO4/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10;1-15-8-4-7(14-5-10(12)13)9(16-2)3-6(8)11;1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h1-9,13,15H,(H,16,17);3-4H,5H2,1-2H3,(H,12,13);2-6H,1H3,(H,12,13)/b;;7-5+
InChIKeySTIUIUGFYXFUGY-AWHULUMYSA-N
XLogP7.94
TPSA184.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
5-(3-nitrophenyl)hex-4-enoic acid
CID 131886614
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 7434007
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5245244
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
CID 135376037
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid?
The IUPAC name of 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid (CID 70198153) is 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid.
What is the SMILES notation for 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid?
The canonical SMILES for 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1cccc([N+](=O)[O-])c1.CSc1cc(OCC(=O)O)c(SC)cc1Cl.O=C(O)C(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid?
The InChIKey is STIUIUGFYXFUGY-AWHULUMYSA-N. The full InChI is InChI=1S/C14H12O3.C10H11ClO3S2.C10H9NO4/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10;1-15-8-4-7(14-5-10(12)13)9(16-2)3-6(8)11;1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h1-9,13,15H,(H,16,17);3-4H,5H2,1-2H3,(H,12,13);2-6H,1H3,(H,12,13)/b;;7-5+.
What are the key properties of 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid?
2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid has a molecular weight of 714.21 g/mol, XLogP of 7.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2,5-bis(methylsulfanyl)phenoxy]acetic acid;2-(4-hydroxyphenyl)-2-phenylacetic acid;(E)-3-(3-nitrophenyl)but-2-enoic acid is sourced from PubChem (CID 70198153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).