ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate

C18H22O6 — CID 139693295

IUPACethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1/C(=C\OC)C(=O)OC)OCC
InChIInChI=1S/C18H22O6/c1-5-23-16(18(20)24-6-2)11-13-9-7-8-10-14(13)15(12-21-3)17(19)22-4/h7-12H,5-6H2,1-4H3/b15-12+,16-11?
InChIKeyVHWOEQQYEFVLRA-ANRJPOMSSA-N
MW334.37 g/mol
LogP2.79
Rot. Bonds8

About ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate

ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate (PubChem CID 139693295) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
PubChem CID139693295
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1/C(=C\OC)C(=O)OC)OCC
InChIInChI=1S/C18H22O6/c1-5-23-16(18(20)24-6-2)11-13-9-7-8-10-14(13)15(12-21-3)17(19)22-4/h7-12H,5-6H2,1-4H3/b15-12+,16-11?
InChIKeyVHWOEQQYEFVLRA-ANRJPOMSSA-N
XLogP2.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
ethyl (Z)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 70404392
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate
CID 139629492
propyl 2-ethoxy-3-(2-hydroxyphenyl)prop-2-enoate
CID 175118534
methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 139629500
ethyl (Z)-2-ethoxy-3-phenoxyprop-2-enoate
CID 142680808
methyl 2-ethoxy-3-methoxyprop-2-enoate
CID 174521396
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
CID 54436525
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate?
The IUPAC name of ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate (CID 139693295) is ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate?
The canonical SMILES for ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate is CCOC(=O)C(=Cc1ccccc1/C(=C\OC)C(=O)OC)OCC.
What is the InChIKey of ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate?
The InChIKey is VHWOEQQYEFVLRA-ANRJPOMSSA-N. The full InChI is InChI=1S/C18H22O6/c1-5-23-16(18(20)24-6-2)11-13-9-7-8-10-14(13)15(12-21-3)17(19)22-4/h7-12H,5-6H2,1-4H3/b15-12+,16-11?.
What are the key properties of ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate?
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate is sourced from PubChem (CID 139693295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).