ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate

C21H22O3 — CID 101377294

IUPACethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
SMILESC/C=C\C=C(\C(=O)OCC)C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H22O3/c1-3-5-11-19(21(23)24-4-2)20(22)18-14-12-17(13-15-18)16-9-7-6-8-10-16/h3,5-15,20,22H,4H2,1-2H3/b5-3-,19-11+
InChIKeyVDNWMNMUDXNXRS-DBEKTMTRSA-N
MW322.40 g/mol
LogP4.45
Rot. Bonds6

About ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate

ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate (PubChem CID 101377294) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
PubChem CID101377294
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Nameethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
SMILESC/C=C\C=C(\C(=O)OCC)C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H22O3/c1-3-5-11-19(21(23)24-4-2)20(22)18-14-12-17(13-15-18)16-9-7-6-8-10-16/h3,5-15,20,22H,4H2,1-2H3/b5-3-,19-11+
InChIKeyVDNWMNMUDXNXRS-DBEKTMTRSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 11709444
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl (E)-2-[hydroxy(phenyl)methyl]-3-(2-methoxyphenyl)prop-2-enoate
CID 46868667
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate (CID 101377294) is ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate is C/C=C\C=C(\C(=O)OCC)C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate?
The InChIKey is VDNWMNMUDXNXRS-DBEKTMTRSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-5-11-19(21(23)24-4-2)20(22)18-14-12-17(13-15-18)16-9-7-6-8-10-16/h3,5-15,20,22H,4H2,1-2H3/b5-3-,19-11+.
What are the key properties of ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate?
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate has a molecular weight of 322.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate is sourced from PubChem (CID 101377294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).