2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid

C19H17BrO3 — CID 15284123

IUPAC2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
SMILESO=C(O)CC1=C(Cc2ccc3c(Br)cccc3c2)C(=O)CCC1
InChIInChI=1S/C19H17BrO3/c20-17-5-1-3-13-9-12(7-8-15(13)17)10-16-14(11-19(22)23)4-2-6-18(16)21/h1,3,5,7-9H,2,4,6,10-11H2,(H,22,23)
InChIKeyFTRTVZUDXGACIX-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.67
Rot. Bonds4

About 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid

2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid (PubChem CID 15284123) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
PubChem CID15284123
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
SMILESO=C(O)CC1=C(Cc2ccc3c(Br)cccc3c2)C(=O)CCC1
InChIInChI=1S/C19H17BrO3/c20-17-5-1-3-13-9-12(7-8-15(13)17)10-16-14(11-19(22)23)4-2-6-18(16)21/h1,3,5,7-9H,2,4,6,10-11H2,(H,22,23)
InChIKeyFTRTVZUDXGACIX-UHFFFAOYSA-N
XLogP4.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid (CID 15284123) is 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid is O=C(O)CC1=C(Cc2ccc3c(Br)cccc3c2)C(=O)CCC1.
What is the InChIKey of 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
The InChIKey is FTRTVZUDXGACIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c20-17-5-1-3-13-9-12(7-8-15(13)17)10-16-14(11-19(22)23)4-2-6-18(16)21/h1,3,5,7-9H,2,4,6,10-11H2,(H,22,23).
What are the key properties of 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid?
2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid has a molecular weight of 373.25 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid is sourced from PubChem (CID 15284123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).