ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate

C25H30O3 — CID 54137669

IUPACethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(C)c2ccc(O)c(C3(C)CCCCC3)c2)cc1
InChIInChI=1S/C25H30O3/c1-4-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-23(26)22(17-21)25(3)14-6-5-7-15-25/h8-13,16-17,26H,4-7,14-15H2,1-3H3
InChIKeyNYVWTGWRCNMQGC-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.35
Rot. Bonds5

About ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate

ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate (PubChem CID 54137669) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
PubChem CID54137669
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Nameethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(C)c2ccc(O)c(C3(C)CCCCC3)c2)cc1
InChIInChI=1S/C25H30O3/c1-4-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-23(26)22(17-21)25(3)14-6-5-7-15-25/h8-13,16-17,26H,4-7,14-15H2,1-3H3
InChIKeyNYVWTGWRCNMQGC-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate
CID 19935455
ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54257451
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54079197
methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
CID 70392657
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
4-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]benzoic acid
CID 139839146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate (CID 54137669) is ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate is CCOC(=O)c1ccc(C=C(C)c2ccc(O)c(C3(C)CCCCC3)c2)cc1.
What is the InChIKey of ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate?
The InChIKey is NYVWTGWRCNMQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-4-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-23(26)22(17-21)25(3)14-6-5-7-15-25/h8-13,16-17,26H,4-7,14-15H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate?
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate has a molecular weight of 378.51 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 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate is sourced from PubChem (CID 54137669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).