ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate

C20H19BrO2 — CID 144844652

IUPACethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
SMILESCC.COC(=O)c1cc(Br)ccc1-c1cccc2ccccc12
InChIInChI=1S/C18H13BrO2.C2H6/c1-21-18(20)17-11-13(19)9-10-16(17)15-8-4-6-12-5-2-3-7-14(12)15;1-2/h2-11H,1H3;1-2H3
InChIKeySURPLAIHNGOSMF-UHFFFAOYSA-N
MW371.27 g/mol
LogP6.08
Rot. Bonds2

About ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate

ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate (PubChem CID 144844652) has the molecular formula C20H19BrO2 and a molecular weight of 371.27 g/mol. Its IUPAC name is ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate.

Molecular Properties

Compound Nameethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
PubChem CID144844652
Molecular FormulaC20H19BrO2
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Nameethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
SMILESCC.COC(=O)c1cc(Br)ccc1-c1cccc2ccccc12
InChIInChI=1S/C18H13BrO2.C2H6/c1-21-18(20)17-11-13(19)9-10-16(17)15-8-4-6-12-5-2-3-7-14(12)15;1-2/h2-11H,1H3;1-2H3
InChIKeySURPLAIHNGOSMF-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.27
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
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methyl 3-bromonaphthalene-1-carboxylate
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17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
CID 159293965
methyl 3-bromophenanthrene-9-carboxylate
CID 15646920
dimethyl 1-naphthalen-1-ylnaphthalene-2,3-dicarboxylate
CID 139645771
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
8-bromo-3-naphthalen-1-ylfluoranthene
CID 139499164
methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
CID 132502729
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate?
The IUPAC name of ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate (CID 144844652) is ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate.
What is the SMILES notation for ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate?
The canonical SMILES for ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate is CC.COC(=O)c1cc(Br)ccc1-c1cccc2ccccc12.
What is the InChIKey of ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate?
The InChIKey is SURPLAIHNGOSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO2.C2H6/c1-21-18(20)17-11-13(19)9-10-16(17)15-8-4-6-12-5-2-3-7-14(12)15;1-2/h2-11H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate?
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate has a molecular weight of 371.27 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate is sourced from PubChem (CID 144844652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).