2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid

C20H19BrO4 — CID 15284124

IUPAC2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
SMILESCOc1ccc2cc(CC3=C(CC(=O)O)CCCC3=O)ccc2c1Br
InChIInChI=1S/C20H19BrO4/c1-25-18-8-6-14-9-12(5-7-15(14)20(18)21)10-16-13(11-19(23)24)3-2-4-17(16)22/h5-9H,2-4,10-11H2,1H3,(H,23,24)
InChIKeyJETBFCYBGQYSQP-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid

2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid (PubChem CID 15284124) has the molecular formula C20H19BrO4 and a molecular weight of 403.27 g/mol. Its IUPAC name is 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
PubChem CID15284124
Molecular FormulaC20H19BrO4
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
SMILESCOc1ccc2cc(CC3=C(CC(=O)O)CCCC3=O)ccc2c1Br
InChIInChI=1S/C20H19BrO4/c1-25-18-8-6-14-9-12(5-7-15(14)20(18)21)10-16-13(11-19(23)24)3-2-4-17(16)22/h5-9H,2-4,10-11H2,1H3,(H,23,24)
InChIKeyJETBFCYBGQYSQP-UHFFFAOYSA-N
XLogP4.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid (CID 15284124) is 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid is COc1ccc2cc(CC3=C(CC(=O)O)CCCC3=O)ccc2c1Br.
What is the InChIKey of 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
The InChIKey is JETBFCYBGQYSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO4/c1-25-18-8-6-14-9-12(5-7-15(14)20(18)21)10-16-13(11-19(23)24)3-2-4-17(16)22/h5-9H,2-4,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid has a molecular weight of 403.27 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid is sourced from PubChem (CID 15284124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).