ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate

C28H33ClO3 — CID 68976427

IUPACethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C28H33ClO3/c1-6-32-25(31)14-9-19-7-10-20(11-8-19)26(21-12-13-24(30)23(29)15-21)22-16-27(2,3)18-28(4,5)17-22/h7-15,30H,6,16-18H2,1-5H3
InChIKeyDEHOCQPZNWKOLE-UHFFFAOYSA-N
MW453.02 g/mol
LogP7.66
Rot. Bonds5

About ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate

ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate (PubChem CID 68976427) has the molecular formula C28H33ClO3 and a molecular weight of 453.02 g/mol. Its IUPAC name is ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate
PubChem CID68976427
Molecular FormulaC28H33ClO3
Molecular Weight453.02 g/mol
Exact Mass452.21
IUPAC Nameethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C28H33ClO3/c1-6-32-25(31)14-9-19-7-10-20(11-8-19)26(21-12-13-24(30)23(29)15-21)22-16-27(2,3)18-28(4,5)17-22/h7-15,30H,6,16-18H2,1-5H3
InChIKeyDEHOCQPZNWKOLE-UHFFFAOYSA-N
XLogP7.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
CID 68976417
ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 75146663
ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate
CID 68978699
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate
CID 86621473
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate (CID 68976427) is ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate?
The InChIKey is DEHOCQPZNWKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClO3/c1-6-32-25(31)14-9-19-7-10-20(11-8-19)26(21-12-13-24(30)23(29)15-21)22-16-27(2,3)18-28(4,5)17-22/h7-15,30H,6,16-18H2,1-5H3.
What are the key properties of ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate?
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate has a molecular weight of 453.02 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 68976427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).