3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride

C18H17ClO3 — CID 131846327

IUPAC3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESCOc1cc(C=CC(=O)Cl)ccc1OCc1ccccc1C
InChIInChI=1S/C18H17ClO3/c1-13-5-3-4-6-15(13)12-22-16-9-7-14(8-10-18(19)20)11-17(16)21-2/h3-11H,12H2,1-2H3
InChIKeyIIHJFKISAAXMOE-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.36
Rot. Bonds6

About 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride

3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride (PubChem CID 131846327) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
PubChem CID131846327
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESCOc1cc(C=CC(=O)Cl)ccc1OCc1ccccc1C
InChIInChI=1S/C18H17ClO3/c1-13-5-3-4-6-15(13)12-22-16-9-7-14(8-10-18(19)20)11-17(16)21-2/h3-11H,12H2,1-2H3
InChIKeyIIHJFKISAAXMOE-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.36
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

(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 19176949
N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3610452
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
(E)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19176977
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685230
(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681827
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4586073
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 53267331
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19176990

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride?
The IUPAC name of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride (CID 131846327) is 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride?
The canonical SMILES for 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride is COc1cc(C=CC(=O)Cl)ccc1OCc1ccccc1C.
What is the InChIKey of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride?
The InChIKey is IIHJFKISAAXMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-13-5-3-4-6-15(13)12-22-16-9-7-14(8-10-18(19)20)11-17(16)21-2/h3-11H,12H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride?
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride has a molecular weight of 316.78 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 131846327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).