2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid

C12H9Cl5O3 — CID 77101240

IUPAC2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
SMILESCCC(=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H9Cl5O3/c1-2-5(12(18)19)3-4-20-11-9(16)7(14)6(13)8(15)10(11)17/h3H,2,4H2,1H3,(H,18,19)
InChIKeyULOZHLPVKYBRLW-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.75
Rot. Bonds5

About 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid

2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid (PubChem CID 77101240) has the molecular formula C12H9Cl5O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
PubChem CID77101240
Molecular FormulaC12H9Cl5O3
Molecular Weight378.47 g/mol
Exact Mass375.90
IUPAC Name2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
SMILESCCC(=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H9Cl5O3/c1-2-5(12(18)19)3-4-20-11-9(16)7(14)6(13)8(15)10(11)17/h3H,2,4H2,1H3,(H,18,19)
InChIKeyULOZHLPVKYBRLW-UHFFFAOYSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
2-ethyl-4-(4-formylphenoxy)but-2-enoic acid
CID 77101910
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
CID 77100511

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid (CID 77101240) is 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid is CCC(=CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid?
The InChIKey is ULOZHLPVKYBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl5O3/c1-2-5(12(18)19)3-4-20-11-9(16)7(14)6(13)8(15)10(11)17/h3H,2,4H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid?
2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid is sourced from PubChem (CID 77101240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).