ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate

C17H13BrO2 — CID 54346207

IUPACethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)-c1cc(Br)ccc1-2
InChIInChI=1S/C17H13BrO2/c1-2-20-17(19)8-4-11-3-6-13-14-7-5-12(18)10-16(14)15(13)9-11/h3-10H,2H2,1H3
InChIKeyUCMBIRMKMVYURW-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.67
Rot. Bonds3

About ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate

ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate (PubChem CID 54346207) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
PubChem CID54346207
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Nameethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)-c1cc(Br)ccc1-2
InChIInChI=1S/C17H13BrO2/c1-2-20-17(19)8-4-11-3-6-13-14-7-5-12(18)10-16(14)15(13)9-11/h3-10H,2H2,1H3
InChIKeyUCMBIRMKMVYURW-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
CID 87755101
CID 87755101
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate (CID 54346207) is ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)-c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate?
The InChIKey is UCMBIRMKMVYURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-2-20-17(19)8-4-11-3-6-13-14-7-5-12(18)10-16(14)15(13)9-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate?
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate has a molecular weight of 329.19 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate is sourced from PubChem (CID 54346207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).