benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate

C21H22O6 — CID 11111439

IUPACbenzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(C(=O)OCc2ccccc2)c1)OC
InChIInChI=1S/C21H22O6/c1-4-26-21(23)19(25-3)13-16-10-11-18(24-2)17(12-16)20(22)27-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b19-13-
InChIKeyHQTSLECDSWHRBI-UYRXBGFRSA-N
MW370.40 g/mol
LogP3.60
Rot. Bonds8

About benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate

benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate (PubChem CID 11111439) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
PubChem CID11111439
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Namebenzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(C(=O)OCc2ccccc2)c1)OC
InChIInChI=1S/C21H22O6/c1-4-26-21(23)19(25-3)13-16-10-11-18(24-2)17(12-16)20(22)27-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b19-13-
InChIKeyHQTSLECDSWHRBI-UYRXBGFRSA-N
XLogP3.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.60
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

benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
CID 11059107
5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 91112068
ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate
CID 58634018
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
CID 173269771
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate
CID 177414486
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate?
The IUPAC name of benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate (CID 11111439) is benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate?
The canonical SMILES for benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate is CCOC(=O)/C(=C/c1ccc(OC)c(C(=O)OCc2ccccc2)c1)OC.
What is the InChIKey of benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate?
The InChIKey is HQTSLECDSWHRBI-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22O6/c1-4-26-21(23)19(25-3)13-16-10-11-18(24-2)17(12-16)20(22)27-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b19-13-.
What are the key properties of benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate?
benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate has a molecular weight of 370.40 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 11111439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).