4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid

C25H18BrNO4 — CID 3008809

IUPAC4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Br)c4)cccc3c2)cc1
InChIInChI=1S/C25H18BrNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyVXNJJIJNDCLWNQ-UHFFFAOYSA-N
MW476.33 g/mol
LogP6.13
Rot. Bonds6

About 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 3008809) has the molecular formula C25H18BrNO4 and a molecular weight of 476.33 g/mol. Its IUPAC name is 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID3008809
Molecular FormulaC25H18BrNO4
Molecular Weight476.33 g/mol
Exact Mass475.04
IUPAC Name4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Br)c4)cccc3c2)cc1
InChIInChI=1S/C25H18BrNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKeyVXNJJIJNDCLWNQ-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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Related Compounds

4-[[5-[(4-Bromophenoxy)methyl]-2-naphthyl]carbamoyl]benzoic acid
CID 3008803
N-[5-(3-Trifluoromethyl-phenoxymethyl)-naphthalen-2-yl]-terephthalamic acid
CID 3008804
4-[[[5-[(4-Bromophenoxy)methyl]-2-naphthyl]amino]methyl]benzoic acid
CID 3008807
N-[5-(3-Chloro-benzyloxy)-naphthalen-2-yl]-terephthalamic acid
CID 3008808
N-[5-(3-Trifluoromethyl-benzyloxy)-naphthalen-2-yl]-terephthalamic acid
CID 3008810
5-Bromo-2-(2-(2-naphthyloxy)acetylamino)benzoic acid
CID 1342578
2-{[4-(1-Naphthyloxy)anilino]carbonyl}benzoic acid
CID 1216754
N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]-3-propoxybenzamide
CID 1717288
2-[[4-(Naphthalen-2-yloxymethyl)benzoyl]amino]benzoic acid
CID 10620813
2,2-Dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
CID 57393687
4-[[8-Bromo-2,2-dimethyl-4-(p-tolyl)chromene-6-carbonyl]amino]benzoic acid
CID 72196903
3-bromo-4-ethoxy-N-[4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide
CID 3559265

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid (CID 3008809) is 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(OCc4cccc(Br)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is VXNJJIJNDCLWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO4/c26-20-5-1-3-16(13-20)15-31-23-6-2-4-19-14-21(11-12-22(19)23)27-24(28)17-7-9-18(10-8-17)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[(3-bromophenyl)methoxy]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-[(3-bromophenyl)methoxy]naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3008809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).