(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid

C22H18Cl2O12 — CID 175803273

IUPAC(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
SMILESCOc1cc(Cl)ccc1O/C(=C/C(=O)O)C(=O)O.COc1cc(Cl)ccc1O/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/2C11H9ClO6/c2*1-17-8-4-6(12)2-3-7(8)18-9(11(15)16)5-10(13)14/h2*2-5H,1H3,(H,13,14)(H,15,16)/b9-5+;9-5-
InChIKeyQOLCBQVEXPKXDB-YEYRGWEPSA-N
MW545.28 g/mol
LogP3.56
Rot. Bonds10

About (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid

(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid (PubChem CID 175803273) has the molecular formula C22H18Cl2O12 and a molecular weight of 545.28 g/mol. Its IUPAC name is (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
PubChem CID175803273
Molecular FormulaC22H18Cl2O12
Molecular Weight545.28 g/mol
Exact Mass544.02
IUPAC Name(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
SMILESCOc1cc(Cl)ccc1O/C(=C/C(=O)O)C(=O)O.COc1cc(Cl)ccc1O/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/2C11H9ClO6/c2*1-17-8-4-6(12)2-3-7(8)18-9(11(15)16)5-10(13)14/h2*2-5H,1H3,(H,13,14)(H,15,16)/b9-5+;9-5-
InChIKeyQOLCBQVEXPKXDB-YEYRGWEPSA-N
XLogP3.56
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.28
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,4-dichlorophenoxy)but-2-enedioic acid
CID 11947687
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(4-chloro-2-methoxyphenyl) carbamate
CID 130017787
(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid
CID 22142197
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727
(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 82092658
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
CID 174422255
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
CID 162166860

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid?
The IUPAC name of (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid (CID 175803273) is (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid is COc1cc(Cl)ccc1O/C(=C/C(=O)O)C(=O)O.COc1cc(Cl)ccc1O/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid?
The InChIKey is QOLCBQVEXPKXDB-YEYRGWEPSA-N. The full InChI is InChI=1S/2C11H9ClO6/c2*1-17-8-4-6(12)2-3-7(8)18-9(11(15)16)5-10(13)14/h2*2-5H,1H3,(H,13,14)(H,15,16)/b9-5+;9-5-.
What are the key properties of (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid?
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid has a molecular weight of 545.28 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid is sourced from PubChem (CID 175803273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).