(2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid

C17H20Cl3NO3 — CID 88840150

IUPAC(2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1c(Cl)cc(Cl)c(NC(=O)CCC)c1Cl)C(=O)O
InChIInChI=1S/C17H20Cl3NO3/c1-3-5-7-10(17(23)24)8-11-12(18)9-13(19)16(15(11)20)21-14(22)6-4-2/h8-9H,3-7H2,1-2H3,(H,21,22)(H,23,24)/b10-8+
InChIKeyWEXQBMMCDZYTRL-CSKARUKUSA-N
MW392.71 g/mol
LogP6.04
Rot. Bonds8

About (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid

(2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid (PubChem CID 88840150) has the molecular formula C17H20Cl3NO3 and a molecular weight of 392.71 g/mol. Its IUPAC name is (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid
PubChem CID88840150
Molecular FormulaC17H20Cl3NO3
Molecular Weight392.71 g/mol
Exact Mass391.05
IUPAC Name(2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1c(Cl)cc(Cl)c(NC(=O)CCC)c1Cl)C(=O)O
InChIInChI=1S/C17H20Cl3NO3/c1-3-5-7-10(17(23)24)8-11-12(18)9-13(19)16(15(11)20)21-14(22)6-4-2/h8-9H,3-7H2,1-2H3,(H,21,22)(H,23,24)/b10-8+
InChIKeyWEXQBMMCDZYTRL-CSKARUKUSA-N
XLogP6.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid (CID 88840150) is (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid is CCCC/C(=C\c1c(Cl)cc(Cl)c(NC(=O)CCC)c1Cl)C(=O)O.
What is the InChIKey of (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid?
The InChIKey is WEXQBMMCDZYTRL-CSKARUKUSA-N. The full InChI is InChI=1S/C17H20Cl3NO3/c1-3-5-7-10(17(23)24)8-11-12(18)9-13(19)16(15(11)20)21-14(22)6-4-2/h8-9H,3-7H2,1-2H3,(H,21,22)(H,23,24)/b10-8+.
What are the key properties of (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid?
(2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid has a molecular weight of 392.71 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(butanoylamino)-2,4,6-trichlorophenyl]methylidene]hexanoic acid is sourced from PubChem (CID 88840150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).