methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate

C13H15BrO3 — CID 70495691

IUPACmethyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCCCBr)cc1
InChIInChI=1S/C13H15BrO3/c1-16-13(15)8-5-11-3-6-12(7-4-11)17-10-2-9-14/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyQRZHJOWCEPAHSJ-VMPITWQZSA-N
MW299.16 g/mol
LogP3.04
Rot. Bonds6

About methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate

methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate (PubChem CID 70495691) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
PubChem CID70495691
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCCCBr)cc1
InChIInChI=1S/C13H15BrO3/c1-16-13(15)8-5-11-3-6-12(7-4-11)17-10-2-9-14/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyQRZHJOWCEPAHSJ-VMPITWQZSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
methyl (E)-3-[4-(2-acetamidoethoxy)phenyl]prop-2-enoate
CID 146673178
(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate
CID 54124536
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
methyl (Z)-3-(4-buta-2,3-dienoxyphenyl)prop-2-enoate
CID 10105253

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate (CID 70495691) is methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCCCBr)cc1.
What is the InChIKey of methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate?
The InChIKey is QRZHJOWCEPAHSJ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-13(15)8-5-11-3-6-12(7-4-11)17-10-2-9-14/h3-8H,2,9-10H2,1H3/b8-5+.
What are the key properties of methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate?
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate has a molecular weight of 299.16 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 70495691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).