ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

C17H18O3 — CID 154480579

IUPACethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H18O3/c1-3-20-16(19)17(13(2)18)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyBOMHGDILYKZWOR-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.17
Rot. Bonds4

About ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 154480579) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID154480579
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Nameethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H18O3/c1-3-20-16(19)17(13(2)18)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyBOMHGDILYKZWOR-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate
CID 150294145
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002
prop-2-enyl 4-(4-phenylphenyl)-1-prop-2-enoxycyclohexa-2,4-diene-1-carboxylate
CID 70364364

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 154480579) is ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(C(C)=O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BOMHGDILYKZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-20-16(19)17(13(2)18)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 154480579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).