[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate

C20H18O7 — CID 141046408

IUPAC[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
SMILESCOC(=O)C=Cc1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC)c1
InChIInChI=1S/C20H18O7/c1-13(21)26-16-7-5-4-6-15(16)20(23)27-17-10-8-14(12-18(17)24-2)9-11-19(22)25-3/h4-12H,1-3H3
InChIKeyBGEYCKMWEVTPEZ-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.03
Rot. Bonds6

About [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate (PubChem CID 141046408) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
PubChem CID141046408
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
SMILESCOC(=O)C=Cc1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC)c1
InChIInChI=1S/C20H18O7/c1-13(21)26-16-7-5-4-6-15(16)20(23)27-17-10-8-14(12-18(17)24-2)9-11-19(22)25-3/h4-12H,1-3H3
InChIKeyBGEYCKMWEVTPEZ-UHFFFAOYSA-N
XLogP3.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
CID 68925882
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate?
The IUPAC name of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate (CID 141046408) is [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate is COC(=O)C=Cc1ccc(OC(=O)c2ccccc2OC(C)=O)c(OC)c1.
What is the InChIKey of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate?
The InChIKey is BGEYCKMWEVTPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-13(21)26-16-7-5-4-6-15(16)20(23)27-17-10-8-14(12-18(17)24-2)9-11-19(22)25-3/h4-12H,1-3H3.
What are the key properties of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate?
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate has a molecular weight of 370.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 141046408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).