ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate

C15H17ClO5 — CID 131974450

IUPACethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H17ClO5/c1-5-20-15(18)9(2)14(21-10(3)17)11-6-7-13(19-4)12(16)8-11/h6-8,14H,2,5H2,1,3-4H3
InChIKeyUOSHQQMKUZIGOG-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.07
Rot. Bonds6

About ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate

ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate (PubChem CID 131974450) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
PubChem CID131974450
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H17ClO5/c1-5-20-15(18)9(2)14(21-10(3)17)11-6-7-13(19-4)12(16)8-11/h6-8,14H,2,5H2,1,3-4H3
InChIKeyUOSHQQMKUZIGOG-UHFFFAOYSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
CID 158150253
methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
CID 129247958
ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
CID 102172343
methyl 2-[acetyloxy-(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 102337545
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
5-amino-5-(3-chloro-4-methoxyphenyl)pentan-2-one
CID 116940666
ethyl 2-[(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 101472446
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate (CID 131974450) is ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate?
The InChIKey is UOSHQQMKUZIGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-5-20-15(18)9(2)14(21-10(3)17)11-6-7-13(19-4)12(16)8-11/h6-8,14H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate has a molecular weight of 312.75 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 131974450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).