methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate

C15H15BrO2 — CID 175799840

IUPACmethyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CC2C=CC(Br)=CC2)cc1
InChIInChI=1S/C15H15BrO2/c1-18-15(17)13-6-2-11(3-7-13)10-12-4-8-14(16)9-5-12/h2-4,6-9,12H,5,10H2,1H3
InChIKeyCOHKONUAUYOITB-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.87
Rot. Bonds3

About methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate

methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate (PubChem CID 175799840) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate
PubChem CID175799840
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Namemethyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CC2C=CC(Br)=CC2)cc1
InChIInChI=1S/C15H15BrO2/c1-18-15(17)13-6-2-11(3-7-13)10-12-4-8-14(16)9-5-12/h2-4,6-9,12H,5,10H2,1H3
InChIKeyCOHKONUAUYOITB-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-(butylsulfinylmethyl)benzoate
CID 61301990
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoate
CID 141315960
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate (CID 175799840) is methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate is COC(=O)c1ccc(CC2C=CC(Br)=CC2)cc1.
What is the InChIKey of methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate?
The InChIKey is COHKONUAUYOITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-18-15(17)13-6-2-11(3-7-13)10-12-4-8-14(16)9-5-12/h2-4,6-9,12H,5,10H2,1H3.
What are the key properties of methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate?
methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate has a molecular weight of 307.19 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromocyclohexa-2,4-dien-1-yl)methyl]benzoate is sourced from PubChem (CID 175799840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).