ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate

C26H30O3 — CID 68978699

IUPACethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)c(C)c2C)cc1
InChIInChI=1S/C26H30O3/c1-4-29-25(28)17-12-20-10-13-22(14-11-20)26(21-8-6-5-7-9-21)23-15-16-24(27)19(3)18(23)2/h10-17,27H,4-9H2,1-3H3
InChIKeyRWBIHHUAPIDZMK-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.35
Rot. Bonds5

About ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate

ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate (PubChem CID 68978699) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate
PubChem CID68978699
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Nameethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)c(C)c2C)cc1
InChIInChI=1S/C26H30O3/c1-4-29-25(28)17-12-20-10-13-22(14-11-20)26(21-8-6-5-7-9-21)23-15-16-24(27)19(3)18(23)2/h10-17,27H,4-9H2,1-3H3
InChIKeyRWBIHHUAPIDZMK-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 75146663
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
CID 68976417
tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 68977222
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)prop-2-enoate
CID 76832044
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate
CID 68976427
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
3-[4-[cyclohexylidene-(3-fluoro-4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 68654367
ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
CID 102045523
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate (CID 68978699) is ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(=C2CCCCC2)c2ccc(O)c(C)c2C)cc1.
What is the InChIKey of ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate?
The InChIKey is RWBIHHUAPIDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-4-29-25(28)17-12-20-10-13-22(14-11-20)26(21-8-6-5-7-9-21)23-15-16-24(27)19(3)18(23)2/h10-17,27H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate?
ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 68978699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).