butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate

C17H19BrO2 — CID 67904983

IUPACbutyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H19BrO2/c1-2-3-13-20-16(19)17(18)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11H,2-3,12-13H2,1H3
InChIKeyLVWRQWXBPKNEQY-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.51
Rot. Bonds5

About butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate

butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 67904983) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID67904983
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Namebutyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCOC(=O)C1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H19BrO2/c1-2-3-13-20-16(19)17(18)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11H,2-3,12-13H2,1H3
InChIKeyLVWRQWXBPKNEQY-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
1-(1-bromo-4-phenylcyclohexa-2,4-dien-1-yl)-5-chloropentan-1-one
CID 70094254
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 70388552
[4-(4-decylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate;[4-(4-nonylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 88626380
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800

Frequently Asked Questions

What is the IUPAC name of butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 67904983) is butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCCCOC(=O)C1(Br)C=CC(c2ccccc2)=CC1.
What is the InChIKey of butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LVWRQWXBPKNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-2-3-13-20-16(19)17(18)11-9-15(10-12-17)14-7-5-4-6-8-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate?
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 335.24 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67904983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).