[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate

C38H36N2O5 — CID 70083700

IUPAC[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate
SMILESCOc1ccccc1OC(CNCC(COc1cccc2c1[nH]c1ccccc12)OC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H36N2O5/c1-42-34-20-10-11-21-35(34)44-29(23-27-13-4-2-5-14-27)24-39-25-30(45-38(41)28-15-6-3-7-16-28)26-43-36-22-12-18-32-31-17-8-9-19-33(31)40-37(32)36/h2-22,29-30,39-40H,23-26H2,1H3
InChIKeyOBNYIVFWHZSZRN-UHFFFAOYSA-N
MW600.72 g/mol
LogP7.21
Rot. Bonds14

About [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate

[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate (PubChem CID 70083700) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate
PubChem CID70083700
Molecular FormulaC38H36N2O5
Molecular Weight600.72 g/mol
Exact Mass600.26
IUPAC Name[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate
SMILESCOc1ccccc1OC(CNCC(COc1cccc2c1[nH]c1ccccc12)OC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H36N2O5/c1-42-34-20-10-11-21-35(34)44-29(23-27-13-4-2-5-14-27)24-39-25-30(45-38(41)28-15-6-3-7-16-28)26-43-36-22-12-18-32-31-17-8-9-19-33(31)40-37(32)36/h2-22,29-30,39-40H,23-26H2,1H3
InChIKeyOBNYIVFWHZSZRN-UHFFFAOYSA-N
XLogP7.21
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate with MolForge

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Related Compounds

[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate
CID 70082649
4-[2-hydroxy-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propoxy]-1,3-dihydroindol-2-one
CID 70434637
1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-one
CID 171380184
methyl 4-[(Z)-2-(9H-carbazol-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 87893026
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
1-methoxy-9H-carbazole;oxirane
CID 175234481
2-benzyl-3-(2-methoxyphenoxy)-N-methylpropan-1-amine;oxalic acid
CID 21243396
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
1-(9H-carbazol-1-yloxy)-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 70083257
2-hydroxy-5-[1-[[2-hydroxy-4-(2-methoxyphenyl)butyl]amino]-3-phenylpropan-2-yl]oxybenzamide
CID 70576422
methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 143194939
[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate
CID 54493684

Frequently Asked Questions

What is the IUPAC name of [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate?
The IUPAC name of [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate (CID 70083700) is [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate.
What is the SMILES notation for [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate?
The canonical SMILES for [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate is COc1ccccc1OC(CNCC(COc1cccc2c1[nH]c1ccccc12)OC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate?
The InChIKey is OBNYIVFWHZSZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-42-34-20-10-11-21-35(34)44-29(23-27-13-4-2-5-14-27)24-39-25-30(45-38(41)28-15-6-3-7-16-28)26-43-36-22-12-18-32-31-17-8-9-19-33(31)40-37(32)36/h2-22,29-30,39-40H,23-26H2,1H3.
What are the key properties of [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate?
[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate has a molecular weight of 600.72 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate is sourced from PubChem (CID 70083700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).