ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate

C36H28Br2O6 — CID 176819787

IUPACethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate
SMILESCCOC(=O)COc1c(-c2c(OCC(=O)OCC)c3ccccc3c3cc(Br)ccc23)c2ccc(Br)cc2c2ccccc12
InChIInChI=1S/C36H28Br2O6/c1-3-41-31(39)19-43-35-27-11-7-5-9-23(27)29-17-21(37)13-15-25(29)33(35)34-26-16-14-22(38)18-30(26)24-10-6-8-12-28(24)36(34)44-20-32(40)42-4-2/h5-18H,3-4,19-20H2,1-2H3
InChIKeyQCFRKHZJCGSCTG-UHFFFAOYSA-N
MW716.42 g/mol
LogP9.38
Rot. Bonds9

About ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate

ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate (PubChem CID 176819787) has the molecular formula C36H28Br2O6 and a molecular weight of 716.42 g/mol. Its IUPAC name is ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate
PubChem CID176819787
Molecular FormulaC36H28Br2O6
Molecular Weight716.42 g/mol
Exact Mass714.03
IUPAC Nameethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate
SMILESCCOC(=O)COc1c(-c2c(OCC(=O)OCC)c3ccccc3c3cc(Br)ccc23)c2ccc(Br)cc2c2ccccc12
InChIInChI=1S/C36H28Br2O6/c1-3-41-31(39)19-43-35-27-11-7-5-9-23(27)29-17-21(37)13-15-25(29)33(35)34-26-16-14-22(38)18-30(26)24-10-6-8-12-28(24)36(34)44-20-32(40)42-4-2/h5-18H,3-4,19-20H2,1-2H3
InChIKeyQCFRKHZJCGSCTG-UHFFFAOYSA-N
XLogP9.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.42
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2,3-dibromo-4-phenylnaphthalen-1-yl)oxyacetate
CID 13373699
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766
ethyl 2-(5-bromo-2H-indazol-3-yl)acetate
CID 54553122
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
CID 86047360
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate
CID 15471713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate (CID 176819787) is ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate is CCOC(=O)COc1c(-c2c(OCC(=O)OCC)c3ccccc3c3cc(Br)ccc23)c2ccc(Br)cc2c2ccccc12.
What is the InChIKey of ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate?
The InChIKey is QCFRKHZJCGSCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Br2O6/c1-3-41-31(39)19-43-35-27-11-7-5-9-23(27)29-17-21(37)13-15-25(29)33(35)34-26-16-14-22(38)18-30(26)24-10-6-8-12-28(24)36(34)44-20-32(40)42-4-2/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate?
ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate has a molecular weight of 716.42 g/mol, XLogP of 9.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-10-[6-bromo-10-(2-ethoxy-2-oxoethoxy)phenanthren-9-yl]phenanthren-9-yl]oxyacetate is sourced from PubChem (CID 176819787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).