methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate

C18H21ClO3 — CID 19778470

IUPACmethyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=C(/C=C/c2ccc(Cl)c(OC)c2)CCCC1
InChIInChI=1S/C18H21ClO3/c1-21-17-11-13(8-10-16(17)19)7-9-14-5-3-4-6-15(14)12-18(20)22-2/h7-11H,3-6,12H2,1-2H3/b9-7+
InChIKeyKOWWRQLAIDJOCV-VQHVLOKHSA-N
MW320.82 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate

methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate (PubChem CID 19778470) has the molecular formula C18H21ClO3 and a molecular weight of 320.82 g/mol. Its IUPAC name is methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate
PubChem CID19778470
Molecular FormulaC18H21ClO3
Molecular Weight320.82 g/mol
Exact Mass320.12
IUPAC Namemethyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=C(/C=C/c2ccc(Cl)c(OC)c2)CCCC1
InChIInChI=1S/C18H21ClO3/c1-21-17-11-13(8-10-16(17)19)7-9-14-5-3-4-6-15(14)12-18(20)22-2/h7-11H,3-6,12H2,1-2H3/b9-7+
InChIKeyKOWWRQLAIDJOCV-VQHVLOKHSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate with MolForge

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Related Compounds

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5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
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1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
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CID 19934941
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
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methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
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(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
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1-(4-chloro-3-methoxyphenyl)ethanone
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1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
methyl 2-[2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-2-oxoethoxy]acetate
CID 20742908
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate (CID 19778470) is methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate is COC(=O)CC1=C(/C=C/c2ccc(Cl)c(OC)c2)CCCC1.
What is the InChIKey of methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate?
The InChIKey is KOWWRQLAIDJOCV-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H21ClO3/c1-21-17-11-13(8-10-16(17)19)7-9-14-5-3-4-6-15(14)12-18(20)22-2/h7-11H,3-6,12H2,1-2H3/b9-7+.
What are the key properties of methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate?
methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate has a molecular weight of 320.82 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate is sourced from PubChem (CID 19778470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).