[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate

C25H20O7 — CID 155202513

IUPAC[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)OCOc3ccccc3)cc2)cc1
InChIInChI=1S/C25H20O7/c1-29-23(26)16-9-18-7-10-20(11-8-18)25(28)32-22-14-12-19(13-15-22)24(27)31-17-30-21-5-3-2-4-6-21/h2-16H,17H2,1H3/b16-9+
InChIKeyQORMROAETQLGPF-CXUHLZMHSA-N
MW432.43 g/mol
LogP4.29
Rot. Bonds8

About [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate

[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 155202513) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
PubChem CID155202513
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)OCOc3ccccc3)cc2)cc1
InChIInChI=1S/C25H20O7/c1-29-23(26)16-9-18-7-10-20(11-8-18)25(28)32-22-14-12-19(13-15-22)24(27)31-17-30-21-5-3-2-4-6-21/h2-16H,17H2,1H3/b16-9+
InChIKeyQORMROAETQLGPF-CXUHLZMHSA-N
XLogP4.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
CID 158937132
CID 158937132
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
CID 20716709
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556

Frequently Asked Questions

What is the IUPAC name of [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate (CID 155202513) is [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate is COC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)OCOc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is QORMROAETQLGPF-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H20O7/c1-29-23(26)16-9-18-7-10-20(11-8-18)25(28)32-22-14-12-19(13-15-22)24(27)31-17-30-21-5-3-2-4-6-21/h2-16H,17H2,1H3/b16-9+.
What are the key properties of [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 432.43 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 155202513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).