9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate

C32H29ClN2O6 — CID 87567142

IUPAC9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate
SMILESCOc1ccccc1OCCN(CCC(=O)OOc1cccc2[nH]c3ccccc3c12)C(=O)c1ccccc1CCl
InChIInChI=1S/C32H29ClN2O6/c1-38-27-14-6-7-15-28(27)39-20-19-35(32(37)23-10-3-2-9-22(23)21-33)18-17-30(36)41-40-29-16-8-13-26-31(29)24-11-4-5-12-25(24)34-26/h2-16,34H,17-21H2,1H3
InChIKeyWJYIDHXLTUGBAW-UHFFFAOYSA-N
MW573.05 g/mol
LogP6.52
Rot. Bonds12

About 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate

9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate (PubChem CID 87567142) has the molecular formula C32H29ClN2O6 and a molecular weight of 573.05 g/mol. Its IUPAC name is 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate.

Molecular Properties

Compound Name9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate
PubChem CID87567142
Molecular FormulaC32H29ClN2O6
Molecular Weight573.05 g/mol
Exact Mass572.17
IUPAC Name9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate
SMILESCOc1ccccc1OCCN(CCC(=O)OOc1cccc2[nH]c3ccccc3c12)C(=O)c1ccccc1CCl
InChIInChI=1S/C32H29ClN2O6/c1-38-27-14-6-7-15-28(27)39-20-19-35(32(37)23-10-3-2-9-22(23)21-33)18-17-30(36)41-40-29-16-8-13-26-31(29)24-11-4-5-12-25(24)34-26/h2-16,34H,17-21H2,1H3
InChIKeyWJYIDHXLTUGBAW-UHFFFAOYSA-N
XLogP6.52
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate?
The IUPAC name of 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate (CID 87567142) is 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate.
What is the SMILES notation for 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate?
The canonical SMILES for 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate is COc1ccccc1OCCN(CCC(=O)OOc1cccc2[nH]c3ccccc3c12)C(=O)c1ccccc1CCl.
What is the InChIKey of 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate?
The InChIKey is WJYIDHXLTUGBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O6/c1-38-27-14-6-7-15-28(27)39-20-19-35(32(37)23-10-3-2-9-22(23)21-33)18-17-30(36)41-40-29-16-8-13-26-31(29)24-11-4-5-12-25(24)34-26/h2-16,34H,17-21H2,1H3.
What are the key properties of 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate?
9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate has a molecular weight of 573.05 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazol-4-yl 3-[[2-(chloromethyl)benzoyl]-[2-(2-methoxyphenoxy)ethyl]amino]propaneperoxoate is sourced from PubChem (CID 87567142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).