2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid

C27H18BrNO5 — CID 162717132

IUPAC2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(-c3cccc4c3Nc3ccccc3O4)cc2)cc(C(=O)O)c1Br
InChIInChI=1S/C27H18BrNO5/c1-33-27(32)20-14-17(13-19(24(20)28)26(30)31)15-9-11-16(12-10-15)18-5-4-8-23-25(18)29-21-6-2-3-7-22(21)34-23/h2-14,29H,1H3,(H,30,31)
InChIKeyPBMXWWFLXIDRIH-UHFFFAOYSA-N
MW516.35 g/mol
LogP7.12
Rot. Bonds4

About 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid

2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid (PubChem CID 162717132) has the molecular formula C27H18BrNO5 and a molecular weight of 516.35 g/mol. Its IUPAC name is 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid
PubChem CID162717132
Molecular FormulaC27H18BrNO5
Molecular Weight516.35 g/mol
Exact Mass515.04
IUPAC Name2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(-c3cccc4c3Nc3ccccc3O4)cc2)cc(C(=O)O)c1Br
InChIInChI=1S/C27H18BrNO5/c1-33-27(32)20-14-17(13-19(24(20)28)26(30)31)15-9-11-16(12-10-15)18-5-4-8-23-25(18)29-21-6-2-3-7-22(21)34-23/h2-14,29H,1H3,(H,30,31)
InChIKeyPBMXWWFLXIDRIH-UHFFFAOYSA-N
XLogP7.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid?
The IUPAC name of 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid (CID 162717132) is 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid?
The canonical SMILES for 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid is COC(=O)c1cc(-c2ccc(-c3cccc4c3Nc3ccccc3O4)cc2)cc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid?
The InChIKey is PBMXWWFLXIDRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrNO5/c1-33-27(32)20-14-17(13-19(24(20)28)26(30)31)15-9-11-16(12-10-15)18-5-4-8-23-25(18)29-21-6-2-3-7-22(21)34-23/h2-14,29H,1H3,(H,30,31).
What are the key properties of 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid?
2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid has a molecular weight of 516.35 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxycarbonyl-5-[4-(10H-phenoxazin-1-yl)phenyl]benzoic acid is sourced from PubChem (CID 162717132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).