(E)-2-(4-chlorophenoxy)but-2-enedioic acid

C10H7ClO5 — CID 5383727

IUPAC(E)-2-(4-chlorophenoxy)but-2-enedioic acid
SMILESO=C(O)/C=C(/Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H7ClO5/c11-6-1-3-7(4-2-6)16-8(10(14)15)5-9(12)13/h1-5H,(H,12,13)(H,14,15)/b8-5+
InChIKeyPVBMXCCBTZBDPB-VMPITWQZSA-N
MW242.61 g/mol
LogP1.77
Rot. Bonds4

About (E)-2-(4-chlorophenoxy)but-2-enedioic acid

(E)-2-(4-chlorophenoxy)but-2-enedioic acid (PubChem CID 5383727) has the molecular formula C10H7ClO5 and a molecular weight of 242.61 g/mol. Its IUPAC name is (E)-2-(4-chlorophenoxy)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(4-chlorophenoxy)but-2-enedioic acid
PubChem CID5383727
Molecular FormulaC10H7ClO5
Molecular Weight242.61 g/mol
Exact Mass242.00
IUPAC Name(E)-2-(4-chlorophenoxy)but-2-enedioic acid
SMILESO=C(O)/C=C(/Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H7ClO5/c11-6-1-3-7(4-2-6)16-8(10(14)15)5-9(12)13/h1-5H,(H,12,13)(H,14,15)/b8-5+
InChIKeyPVBMXCCBTZBDPB-VMPITWQZSA-N
XLogP1.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
(4-chlorophenyl) acetate
CID 13410
O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate
CID 168864372
(E)-2-(2-bromo-4-methoxyphenoxy)but-2-enedioic acid
CID 22142197
(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
CID 82534886
4-(4-chlorophenoxy)-3-phenylbut-2-enoic acid
CID 66759105
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
CID 90001858
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(4-chlorophenyl) cycloprop-2-ene-1-carboxylate
CID 175603211

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenoxy)but-2-enedioic acid?
The IUPAC name of (E)-2-(4-chlorophenoxy)but-2-enedioic acid (CID 5383727) is (E)-2-(4-chlorophenoxy)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(4-chlorophenoxy)but-2-enedioic acid?
The canonical SMILES for (E)-2-(4-chlorophenoxy)but-2-enedioic acid is O=C(O)/C=C(/Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (E)-2-(4-chlorophenoxy)but-2-enedioic acid?
The InChIKey is PVBMXCCBTZBDPB-VMPITWQZSA-N. The full InChI is InChI=1S/C10H7ClO5/c11-6-1-3-7(4-2-6)16-8(10(14)15)5-9(12)13/h1-5H,(H,12,13)(H,14,15)/b8-5+.
What are the key properties of (E)-2-(4-chlorophenoxy)but-2-enedioic acid?
(E)-2-(4-chlorophenoxy)but-2-enedioic acid has a molecular weight of 242.61 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenoxy)but-2-enedioic acid is sourced from PubChem (CID 5383727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).