2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid

C23H26N2O4 — CID 142148662

IUPAC2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid
SMILESC/C=C/Cn1c2cccc(C(N)=O)c2c2c(OCC(=O)O)ccc(CCCC)c21
InChIInChI=1S/C23H26N2O4/c1-3-5-8-15-11-12-18(29-14-19(26)27)21-20-16(23(24)28)9-7-10-17(20)25(22(15)21)13-6-4-2/h4,6-7,9-12H,3,5,8,13-14H2,1-2H3,(H2,24,28)(H,26,27)/b6-4+
InChIKeySQDUGUOBFPWBHJ-GQCTYLIASA-N
MW394.47 g/mol
LogP4.28
Rot. Bonds9

About 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid

2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid (PubChem CID 142148662) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid
PubChem CID142148662
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid
SMILESC/C=C/Cn1c2cccc(C(N)=O)c2c2c(OCC(=O)O)ccc(CCCC)c21
InChIInChI=1S/C23H26N2O4/c1-3-5-8-15-11-12-18(29-14-19(26)27)21-20-16(23(24)28)9-7-10-17(20)25(22(15)21)13-6-4-2/h4,6-7,9-12H,3,5,8,13-14H2,1-2H3,(H2,24,28)(H,26,27)/b6-4+
InChIKeySQDUGUOBFPWBHJ-GQCTYLIASA-N
XLogP4.28
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid (CID 142148662) is 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid is C/C=C/Cn1c2cccc(C(N)=O)c2c2c(OCC(=O)O)ccc(CCCC)c21.
What is the InChIKey of 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid?
The InChIKey is SQDUGUOBFPWBHJ-GQCTYLIASA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-5-8-15-11-12-18(29-14-19(26)27)21-20-16(23(24)28)9-7-10-17(20)25(22(15)21)13-6-4-2/h4,6-7,9-12H,3,5,8,13-14H2,1-2H3,(H2,24,28)(H,26,27)/b6-4+.
What are the key properties of 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid?
2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid has a molecular weight of 394.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 142148662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).