methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate

C12H13ClO3 — CID 170500761

IUPACmethyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(Cl)cc1OC
InChIInChI=1S/C12H13ClO3/c1-15-11-8-10(13)7-6-9(11)4-3-5-12(14)16-2/h3-4,6-8H,5H2,1-2H3
InChIKeyGYDTXYZQOLLELF-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate

methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate (PubChem CID 170500761) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
PubChem CID170500761
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(Cl)cc1OC
InChIInChI=1S/C12H13ClO3/c1-15-11-8-10(13)7-6-9(11)4-3-5-12(14)16-2/h3-4,6-8H,5H2,1-2H3
InChIKeyGYDTXYZQOLLELF-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
CID 170500825
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
methyl 4-(3-chloro-5-fluoro-2-hydroxyphenyl)but-3-enoate
CID 170500822
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate?
The IUPAC name of methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate (CID 170500761) is methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate is COC(=O)CC=Cc1ccc(Cl)cc1OC.
What is the InChIKey of methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate?
The InChIKey is GYDTXYZQOLLELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-15-11-8-10(13)7-6-9(11)4-3-5-12(14)16-2/h3-4,6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate?
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 170500761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).