(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride

C17H13Cl2FO3 — CID 91685230

IUPAC(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H13Cl2FO3/c1-22-16-8-11(3-7-17(19)21)2-6-15(16)23-10-12-4-5-13(20)9-14(12)18/h2-9H,10H2,1H3/b7-3+
InChIKeyLYSXBOZHPGWFKF-XVNBXDOJSA-N
MW355.19 g/mol
LogP4.85
Rot. Bonds6

About (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride

(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride (PubChem CID 91685230) has the molecular formula C17H13Cl2FO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
PubChem CID91685230
Molecular FormulaC17H13Cl2FO3
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H13Cl2FO3/c1-22-16-8-11(3-7-17(19)21)2-6-15(16)23-10-12-4-5-13(20)9-14(12)18/h2-9H,10H2,1H3/b7-3+
InChIKeyLYSXBOZHPGWFKF-XVNBXDOJSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzohydrazide
CID 91681857
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
N-[(2-chloro-4-fluorophenyl)methoxy]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 4850797
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide
CID 91684841
2-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212951
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride (CID 91685230) is (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride is COc1cc(/C=C/C(=O)Cl)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
The InChIKey is LYSXBOZHPGWFKF-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H13Cl2FO3/c1-22-16-8-11(3-7-17(19)21)2-6-15(16)23-10-12-4-5-13(20)9-14(12)18/h2-9H,10H2,1H3/b7-3+.
What are the key properties of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride has a molecular weight of 355.19 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91685230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).