2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide

C17H12Cl3NO3 — CID 52920629

IUPAC2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C17H12Cl3NO3/c18-13-6-7-14(19)17(20)12(13)5-8-15(22)10-1-3-11(4-2-10)24-9-16(21)23/h1-8H,9H2,(H2,21,23)/b8-5+
InChIKeySSFHEUXKECUIIM-VMPITWQZSA-N
MW384.65 g/mol
LogP4.41
Rot. Bonds6

About 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide

2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 52920629) has the molecular formula C17H12Cl3NO3 and a molecular weight of 384.65 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide
PubChem CID52920629
Molecular FormulaC17H12Cl3NO3
Molecular Weight384.65 g/mol
Exact Mass382.99
IUPAC Name2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C17H12Cl3NO3/c18-13-6-7-14(19)17(20)12(13)5-8-15(22)10-1-3-11(4-2-10)24-9-16(21)23/h1-8H,9H2,(H2,21,23)/b8-5+
InChIKeySSFHEUXKECUIIM-VMPITWQZSA-N
XLogP4.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921217
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920702
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921212
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
2-(4-bromo-3-chlorophenoxy)acetamide
CID 130655715
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate
CID 134581538
2-(4-prop-2-enoxyphenoxy)acetamide
CID 3608594

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide (CID 52920629) is 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide is NC(=O)COc1ccc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is SSFHEUXKECUIIM-VMPITWQZSA-N. The full InChI is InChI=1S/C17H12Cl3NO3/c18-13-6-7-14(19)17(20)12(13)5-8-15(22)10-1-3-11(4-2-10)24-9-16(21)23/h1-8H,9H2,(H2,21,23)/b8-5+.
What are the key properties of 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide?
2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 384.65 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 52920629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).