2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid

C32H30N2O5 — CID 70240902

IUPAC2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
SMILESCCCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C32H30N2O5/c1-2-3-8-22-17-27-31(28(18-22)38-20-29(35)36)30-25(32(33)37)11-7-12-26(30)34(27)19-21-13-15-24(16-14-21)39-23-9-5-4-6-10-23/h4-7,9-18H,2-3,8,19-20H2,1H3,(H2,33,37)(H,35,36)
InChIKeyOPXJEXWSRFLDSZ-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.54
Rot. Bonds11

About 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid

2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 70240902) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
PubChem CID70240902
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
SMILESCCCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C32H30N2O5/c1-2-3-8-22-17-27-31(28(18-22)38-20-29(35)36)30-25(32(33)37)11-7-12-26(30)34(27)19-21-13-15-24(16-14-21)39-23-9-5-4-6-10-23/h4-7,9-18H,2-3,8,19-20H2,1H3,(H2,33,37)(H,35,36)
InChIKeyOPXJEXWSRFLDSZ-UHFFFAOYSA-N
XLogP6.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid (CID 70240902) is 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid is CCCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccc(Oc4ccccc4)cc3)c2c1.
What is the InChIKey of 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is OPXJEXWSRFLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-2-3-8-22-17-27-31(28(18-22)38-20-29(35)36)30-25(32(33)37)11-7-12-26(30)34(27)19-21-13-15-24(16-14-21)39-23-9-5-4-6-10-23/h4-7,9-18H,2-3,8,19-20H2,1H3,(H2,33,37)(H,35,36).
What are the key properties of 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 522.60 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 70240902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).