3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid

C17H13BrO2 — CID 54226323

IUPAC3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C17H13BrO2/c18-14-5-7-16-13(10-14)4-3-12-9-11(1-6-15(12)16)2-8-17(19)20/h1-2,5-10H,3-4H2,(H,19,20)
InChIKeyQGCKYGSGHXJZIK-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.31
Rot. Bonds2

About 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid

3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid (PubChem CID 54226323) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
PubChem CID54226323
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C17H13BrO2/c18-14-5-7-16-13(10-14)4-3-12-9-11(1-6-15(12)16)2-8-17(19)20/h1-2,5-10H,3-4H2,(H,19,20)
InChIKeyQGCKYGSGHXJZIK-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
CID 86034884
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
5-bromo-2,3-dihydroinden-1-one
CID 161015201
3-(3-bromophenyl)prop-2-enoic acid;7-oxabicyclo[4.2.0]octa-1,3,5-triene
CID 67764551
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid (CID 54226323) is 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)CCc1cc(Br)ccc1-2.
What is the InChIKey of 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid?
The InChIKey is QGCKYGSGHXJZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c18-14-5-7-16-13(10-14)4-3-12-9-11(1-6-15(12)16)2-8-17(19)20/h1-2,5-10H,3-4H2,(H,19,20).
What are the key properties of 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid?
3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid has a molecular weight of 329.19 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid is sourced from PubChem (CID 54226323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).