2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid

C26H24BrNO6 — CID 20695072

IUPAC2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccc(Br)cc1)C2
InChIInChI=1S/C26H24BrNO6/c27-19-9-11-21(12-10-19)28(20-6-2-1-3-7-20)25(31)34-17-26(32)14-13-22-18(15-26)5-4-8-23(22)33-16-24(29)30/h1-12,32H,13-17H2,(H,29,30)/t26-/m1/s1
InChIKeyQMLMMQAWSDFSKB-AREMUKBSSA-N
MW526.38 g/mol
LogP5.11
Rot. Bonds7

About 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid

2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid (PubChem CID 20695072) has the molecular formula C26H24BrNO6 and a molecular weight of 526.38 g/mol. Its IUPAC name is 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
PubChem CID20695072
Molecular FormulaC26H24BrNO6
Molecular Weight526.38 g/mol
Exact Mass525.08
IUPAC Name2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccc(Br)cc1)C2
InChIInChI=1S/C26H24BrNO6/c27-19-9-11-21(12-10-19)28(20-6-2-1-3-7-20)25(31)34-17-26(32)14-13-22-18(15-26)5-4-8-23(22)33-16-24(29)30/h1-12,32H,13-17H2,(H,29,30)/t26-/m1/s1
InChIKeyQMLMMQAWSDFSKB-AREMUKBSSA-N
XLogP5.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid (CID 20695072) is 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccc(Br)cc1)C2.
What is the InChIKey of 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
The InChIKey is QMLMMQAWSDFSKB-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24BrNO6/c27-19-9-11-21(12-10-19)28(20-6-2-1-3-7-20)25(31)34-17-26(32)14-13-22-18(15-26)5-4-8-23(22)33-16-24(29)30/h1-12,32H,13-17H2,(H,29,30)/t26-/m1/s1.
What are the key properties of 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid has a molecular weight of 526.38 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 20695072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).