(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one

C13H15ClO2 — CID 103447312

IUPAC(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H15ClO2/c1-4-9(5-2)13(15)10-6-7-11(14)12(8-10)16-3/h4,6-8H,5H2,1-3H3/b9-4-
InChIKeyNVMMSCIUAHFAIN-WTKPLQERSA-N
MW238.71 g/mol
LogP3.89
Rot. Bonds4

About (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one

(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one (PubChem CID 103447312) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
PubChem CID103447312
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H15ClO2/c1-4-9(5-2)13(15)10-6-7-11(14)12(8-10)16-3/h4,6-8H,5H2,1-3H3/b9-4-
InChIKeyNVMMSCIUAHFAIN-WTKPLQERSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
CID 116607960
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
CID 156789863
1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
CID 11629961
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
1-(4-chloro-3-methoxyphenyl)-2-ethoxypentan-1-one
CID 116707900
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one?
The IUPAC name of (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one (CID 103447312) is (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one is C/C=C(/CC)C(=O)c1ccc(Cl)c(OC)c1.
What is the InChIKey of (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one?
The InChIKey is NVMMSCIUAHFAIN-WTKPLQERSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-4-9(5-2)13(15)10-6-7-11(14)12(8-10)16-3/h4,6-8H,5H2,1-3H3/b9-4-.
What are the key properties of (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one?
(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one is sourced from PubChem (CID 103447312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).