ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate

C29H34O3 — CID 10502769

IUPACethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(/C)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H34O3/c1-4-32-28(30)24-7-5-20(6-8-24)11-19(2)25-9-10-27(31-3)26(15-25)29-16-21-12-22(17-29)14-23(13-21)18-29/h5-11,15,21-23H,4,12-14,16-18H2,1-3H3/b19-11-
InChIKeySCJLQDMUKJUBOM-ODLFYWEKSA-N
MW430.59 g/mol
LogP6.90
Rot. Bonds6

About ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate

ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate (PubChem CID 10502769) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
PubChem CID10502769
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Nameethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(/C)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H34O3/c1-4-32-28(30)24-7-5-20(6-8-24)11-19(2)25-9-10-27(31-3)26(15-25)29-16-21-12-22(17-29)14-23(13-21)18-29/h5-11,15,21-23H,4,12-14,16-18H2,1-3H3/b19-11-
InChIKeySCJLQDMUKJUBOM-ODLFYWEKSA-N
XLogP6.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
CID 54137669
4-[2-[3-(1-adamantyl)-4-[ethoxy(methoxy)methoxy]phenyl]prop-1-enyl]-N-ethylbenzamide
CID 73412259
4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde
CID 22252818
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate
CID 19935455
1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
CID 70161219
8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide
CID 73432816
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
CID 67855044
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate (CID 10502769) is ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C(/C)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate?
The InChIKey is SCJLQDMUKJUBOM-ODLFYWEKSA-N. The full InChI is InChI=1S/C29H34O3/c1-4-32-28(30)24-7-5-20(6-8-24)11-19(2)25-9-10-27(31-3)26(15-25)29-16-21-12-22(17-29)14-23(13-21)18-29/h5-11,15,21-23H,4,12-14,16-18H2,1-3H3/b19-11-.
What are the key properties of ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate?
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate has a molecular weight of 430.59 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate is sourced from PubChem (CID 10502769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).