4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid

C25H18BrNO4 — CID 3008803

IUPAC4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1
InChIInChI=1S/C25H18BrNO4/c26-20-8-11-22(12-9-20)31-15-19-3-1-2-18-14-21(10-13-23(18)19)27-24(28)16-4-6-17(7-5-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyUZGKYJBCZYVUFG-UHFFFAOYSA-N
MW476.33 g/mol
LogP6.13
Rot. Bonds6

About 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 3008803) has the molecular formula C25H18BrNO4 and a molecular weight of 476.33 g/mol. Its IUPAC name is 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID3008803
Molecular FormulaC25H18BrNO4
Molecular Weight476.33 g/mol
Exact Mass475.04
IUPAC Name4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1
InChIInChI=1S/C25H18BrNO4/c26-20-8-11-22(12-9-20)31-15-19-3-1-2-18-14-21(10-13-23(18)19)27-24(28)16-4-6-17(7-5-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyUZGKYJBCZYVUFG-UHFFFAOYSA-N
XLogP6.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid (CID 3008803) is 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1.
What is the InChIKey of 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is UZGKYJBCZYVUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO4/c26-20-8-11-22(12-9-20)31-15-19-3-1-2-18-14-21(10-13-23(18)19)27-24(28)16-4-6-17(7-5-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid has a molecular weight of 476.33 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3008803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).