ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate

C17H21Cl2NO5 — CID 171486615

IUPACethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Cl)c(Cl)cc(OC)c1OC(=O)N(CC)CC
InChIInChI=1S/C17H21Cl2NO5/c1-5-20(6-2)17(22)25-16-11(8-9-14(21)24-7-3)15(19)12(18)10-13(16)23-4/h8-10H,5-7H2,1-4H3/b9-8+
InChIKeyVHAHXGMIUWXJIW-CMDGGOBGSA-N
MW390.26 g/mol
LogP4.42
Rot. Bonds7

About ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate (PubChem CID 171486615) has the molecular formula C17H21Cl2NO5 and a molecular weight of 390.26 g/mol. Its IUPAC name is ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
PubChem CID171486615
Molecular FormulaC17H21Cl2NO5
Molecular Weight390.26 g/mol
Exact Mass389.08
IUPAC Nameethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Cl)c(Cl)cc(OC)c1OC(=O)N(CC)CC
InChIInChI=1S/C17H21Cl2NO5/c1-5-20(6-2)17(22)25-16-11(8-9-14(21)24-7-3)15(19)12(18)10-13(16)23-4/h8-10H,5-7H2,1-4H3/b9-8+
InChIKeyVHAHXGMIUWXJIW-CMDGGOBGSA-N
XLogP4.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.42
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

ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
CID 71605161
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(2-methoxy-4-methyl-6-methylsulfanylphenyl) N,N-diethylcarbamate
CID 11208352
ethyl (Z)-3-[2,6-dimethoxy-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 59859875
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate
CID 86599925

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate (CID 171486615) is ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1c(Cl)c(Cl)cc(OC)c1OC(=O)N(CC)CC.
What is the InChIKey of ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
The InChIKey is VHAHXGMIUWXJIW-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21Cl2NO5/c1-5-20(6-2)17(22)25-16-11(8-9-14(21)24-7-3)15(19)12(18)10-13(16)23-4/h8-10H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate has a molecular weight of 390.26 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 171486615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).