(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

C19H17Cl3O3 — CID 7948045

IUPAC(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)ccc1OC
InChIInChI=1S/C19H17Cl3O3/c1-3-10-25-17-11-12(5-9-16(17)24-2)4-8-15(23)13-6-7-14(20)19(22)18(13)21/h4-9,11H,3,10H2,1-2H3/b8-4+
InChIKeyJFQKNKQQUBWZEA-XBXARRHUSA-N
MW399.70 g/mol
LogP6.34
Rot. Bonds7

About (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (PubChem CID 7948045) has the molecular formula C19H17Cl3O3 and a molecular weight of 399.70 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
PubChem CID7948045
Molecular FormulaC19H17Cl3O3
Molecular Weight399.70 g/mol
Exact Mass398.02
IUPAC Name(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)ccc1OC
InChIInChI=1S/C19H17Cl3O3/c1-3-10-25-17-11-12(5-9-16(17)24-2)4-8-15(23)13-6-7-14(20)19(22)18(13)21/h4-9,11H,3,10H2,1-2H3/b8-4+
InChIKeyJFQKNKQQUBWZEA-XBXARRHUSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 89411428
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (CID 7948045) is (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is CCCOc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)ccc1OC.
What is the InChIKey of (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The InChIKey is JFQKNKQQUBWZEA-XBXARRHUSA-N. The full InChI is InChI=1S/C19H17Cl3O3/c1-3-10-25-17-11-12(5-9-16(17)24-2)4-8-15(23)13-6-7-14(20)19(22)18(13)21/h4-9,11H,3,10H2,1-2H3/b8-4+.
What are the key properties of (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one has a molecular weight of 399.70 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7948045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).