ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate

C40H37ClO2 — CID 90744590

IUPACethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)c2ccc(-c3ccc(Cl)cc3)c(C)c2)cc1
InChIInChI=1S/C40H37ClO2/c1-6-43-39(42)33-9-7-28(8-10-33)26-38(34-19-24-37(27(2)25-34)31-17-22-36(41)23-18-31)32-13-11-29(12-14-32)30-15-20-35(21-16-30)40(3,4)5/h7-26H,6H2,1-5H3
InChIKeyKLDAGEZUIRNWLC-UHFFFAOYSA-N
MW585.19 g/mol
LogP11.05
Rot. Bonds7

About ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate

ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate (PubChem CID 90744590) has the molecular formula C40H37ClO2 and a molecular weight of 585.19 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate
PubChem CID90744590
Molecular FormulaC40H37ClO2
Molecular Weight585.19 g/mol
Exact Mass584.25
IUPAC Nameethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)c2ccc(-c3ccc(Cl)cc3)c(C)c2)cc1
InChIInChI=1S/C40H37ClO2/c1-6-43-39(42)33-9-7-28(8-10-33)26-38(34-19-24-37(27(2)25-34)31-17-22-36(41)23-18-31)32-13-11-29(12-14-32)30-15-20-35(21-16-30)40(3,4)5/h7-26H,6H2,1-5H3
InChIKeyKLDAGEZUIRNWLC-UHFFFAOYSA-N
XLogP11.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzoate
CID 44143787
methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
CID 44570943
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118708700
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118708701
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-2-[2-(4-chlorobenzoyl)oxyethyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145958475
Methanone, (3-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)phenyl)phenyl-
CID 3067129
4-Chlorobenzyl 2-benzoylbenzoate
CID 1218431
Karavoate L
CID 53320507
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-chlorobenzoate
CID 45267760
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
Ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 2740457
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 4-chlorobenzoate
CID 42598958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate (CID 90744590) is ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate is CCOC(=O)c1ccc(C=C(c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)c2ccc(-c3ccc(Cl)cc3)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate?
The InChIKey is KLDAGEZUIRNWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClO2/c1-6-43-39(42)33-9-7-28(8-10-33)26-38(34-19-24-37(27(2)25-34)31-17-22-36(41)23-18-31)32-13-11-29(12-14-32)30-15-20-35(21-16-30)40(3,4)5/h7-26H,6H2,1-5H3.
What are the key properties of ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate?
ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate has a molecular weight of 585.19 g/mol, XLogP of 11.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate is sourced from PubChem (CID 90744590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).