methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate

C16H21NO5 — CID 71604823

IUPACmethyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
SMILESCCN(CC)C(=O)Oc1ccc(OC)cc1/C=C/C(=O)OC
InChIInChI=1S/C16H21NO5/c1-5-17(6-2)16(19)22-14-9-8-13(20-3)11-12(14)7-10-15(18)21-4/h7-11H,5-6H2,1-4H3/b10-7+
InChIKeyWAZLIYZZDVLXNO-JXMROGBWSA-N
MW307.35 g/mol
LogP2.72
Rot. Bonds6

About methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate

methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate (PubChem CID 71604823) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
PubChem CID71604823
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
SMILESCCN(CC)C(=O)Oc1ccc(OC)cc1/C=C/C(=O)OC
InChIInChI=1S/C16H21NO5/c1-5-17(6-2)16(19)22-14-9-8-13(20-3)11-12(14)7-10-15(18)21-4/h7-11H,5-6H2,1-4H3/b10-7+
InChIKeyWAZLIYZZDVLXNO-JXMROGBWSA-N
XLogP2.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.72
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

methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 31369474
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
ethane;methyl (E)-3-[5-ethoxy-2-(2-hydroxyethoxy)phenyl]prop-2-enoate
CID 142930615
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
CID 122392377
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (Z)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2120781

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate (CID 71604823) is methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate is CCN(CC)C(=O)Oc1ccc(OC)cc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
The InChIKey is WAZLIYZZDVLXNO-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-17(6-2)16(19)22-14-9-8-13(20-3)11-12(14)7-10-15(18)21-4/h7-11H,5-6H2,1-4H3/b10-7+.
What are the key properties of methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 71604823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).