2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid

C32H34N2O5 — CID 175983167

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(=O)N(C(C)(C(=O)O)n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C2=O
InChIInChI=1S/C32H34N2O5/c1-30(2,3)18-9-13-25-22(15-18)23-16-19(31(4,5)6)10-14-26(23)33(25)32(7,29(37)38)34-27(35)21-12-11-20(39-8)17-24(21)28(34)36/h9-17H,1-8H3,(H,37,38)
InChIKeyNSLWEFWABUXDRI-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.45
Rot. Bonds4

About 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid

2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 175983167) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID175983167
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(=O)N(C(C)(C(=O)O)n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C2=O
InChIInChI=1S/C32H34N2O5/c1-30(2,3)18-9-13-25-22(15-18)23-16-19(31(4,5)6)10-14-26(23)33(25)32(7,29(37)38)34-27(35)21-12-11-20(39-8)17-24(21)28(34)36/h9-17H,1-8H3,(H,37,38)
InChIKeyNSLWEFWABUXDRI-UHFFFAOYSA-N
XLogP6.45
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid (CID 175983167) is 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid is COc1ccc2c(c1)C(=O)N(C(C)(C(=O)O)n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C2=O.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is NSLWEFWABUXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-30(2,3)18-9-13-25-22(15-18)23-16-19(31(4,5)6)10-14-26(23)33(25)32(7,29(37)38)34-27(35)21-12-11-20(39-8)17-24(21)28(34)36/h9-17H,1-8H3,(H,37,38).
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 526.63 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-2-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 175983167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).