[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate

C25H22O5 — CID 122226068

IUPAC[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O5/c1-2-28-22-15-11-21(12-16-22)25(27)30-23-13-8-19(9-14-23)10-17-24(26)29-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3/b17-10+
InChIKeyQUKVINXVBQCUAX-LICLKQGHSA-N
MW402.45 g/mol
LogP5.06
Rot. Bonds8

About [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate

[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate (PubChem CID 122226068) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
PubChem CID122226068
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O5/c1-2-28-22-15-11-21(12-16-22)25(27)30-23-13-8-19(9-14-23)10-17-24(26)29-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3/b17-10+
InChIKeyQUKVINXVBQCUAX-LICLKQGHSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.06
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

[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 132584492
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
CID 141278976
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207652
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
(E)-3-(4-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227515
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
(4-ethoxyphenyl)methyl benzoate
CID 91595481

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate (CID 122226068) is [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate?
The InChIKey is QUKVINXVBQCUAX-LICLKQGHSA-N. The full InChI is InChI=1S/C25H22O5/c1-2-28-22-15-11-21(12-16-22)25(27)30-23-13-8-19(9-14-23)10-17-24(26)29-18-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3/b17-10+.
What are the key properties of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate?
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate has a molecular weight of 402.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 122226068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).