[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

C20H18O5 — CID 36828005

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1
InChIInChI=1S/C20H18O5/c1-23-18-14-16(10-12-19(21)24-2)8-11-17(18)25-20(22)13-9-15-6-4-3-5-7-15/h3-14H,1-2H3/b12-10+,13-9+
InChIKeyHTDZUSUEMLRFPS-DSEBWEOJSA-N
MW338.36 g/mol
LogP3.50
Rot. Bonds6

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 36828005) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID36828005
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1
InChIInChI=1S/C20H18O5/c1-23-18-14-16(10-12-19(21)24-2)8-11-17(18)25-20(22)13-9-15-6-4-3-5-7-15/h3-14H,1-2H3/b12-10+,13-9+
InChIKeyHTDZUSUEMLRFPS-DSEBWEOJSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233945
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 129440523
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (CID 36828005) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is COC(=O)/C=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is HTDZUSUEMLRFPS-DSEBWEOJSA-N. The full InChI is InChI=1S/C20H18O5/c1-23-18-14-16(10-12-19(21)24-2)8-11-17(18)25-20(22)13-9-15-6-4-3-5-7-15/h3-14H,1-2H3/b12-10+,13-9+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 338.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 36828005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).