ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate

C18H17BrO2 — CID 71265392

IUPACethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C18H17BrO2/c1-2-21-18(20)10-12-3-7-16-13(9-12)4-5-14-11-15(19)6-8-17(14)16/h3,6-9,11H,2,4-5,10H2,1H3
InChIKeyCDKSEFFRIVIFLX-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.32
Rot. Bonds3

About ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate

ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate (PubChem CID 71265392) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
PubChem CID71265392
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Nameethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIInChI=1S/C18H17BrO2/c1-2-21-18(20)10-12-3-7-16-13(9-12)4-5-14-11-15(19)6-8-17(14)16/h3,6-9,11H,2,4-5,10H2,1H3
InChIKeyCDKSEFFRIVIFLX-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate?
The IUPAC name of ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate (CID 71265392) is ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate is CCOC(=O)Cc1ccc2c(c1)CCc1cc(Br)ccc1-2.
What is the InChIKey of ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate?
The InChIKey is CDKSEFFRIVIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-2-21-18(20)10-12-3-7-16-13(9-12)4-5-14-11-15(19)6-8-17(14)16/h3,6-9,11H,2,4-5,10H2,1H3.
What are the key properties of ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate?
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate has a molecular weight of 345.24 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate is sourced from PubChem (CID 71265392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).