[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate

C18H17ClO4 — CID 7681322

IUPAC[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC/C=C/c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C18H17ClO4/c1-21-16-12-14(11-15(19)17(16)22-2)18(20)23-10-6-9-13-7-4-3-5-8-13/h3-9,11-12H,10H2,1-2H3/b9-6+
InChIKeyCXOURCGQWDOMBS-RMKNXTFCSA-N
MW332.78 g/mol
LogP4.23
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate

[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681322) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681322
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC/C=C/c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C18H17ClO4/c1-21-16-12-14(11-15(19)17(16)22-2)18(20)23-10-6-9-13-7-4-3-5-8-13/h3-9,11-12H,10H2,1-2H3/b9-6+
InChIKeyCXOURCGQWDOMBS-RMKNXTFCSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl benzoate
CID 54240947
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate (CID 7681322) is [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OC/C=C/c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is CXOURCGQWDOMBS-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-21-16-12-14(11-15(19)17(16)22-2)18(20)23-10-6-9-13-7-4-3-5-8-13/h3-9,11-12H,10H2,1-2H3/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate?
[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 332.78 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).