methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C28H27NO5 — CID 143194939

IUPACmethyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(COc2cccc3c2[nH]c2ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H27NO5/c1-28(2,3)34-27(31)20(16-18-12-14-19(15-13-18)26(30)32-4)17-33-24-11-7-9-22-21-8-5-6-10-23(21)29-25(22)24/h5-16,29H,17H2,1-4H3
InChIKeyIROJOXZLYYSTNS-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.91
Rot. Bonds6

About methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 143194939) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
PubChem CID143194939
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Namemethyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(COc2cccc3c2[nH]c2ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H27NO5/c1-28(2,3)34-27(31)20(16-18-12-14-19(15-13-18)26(30)32-4)17-33-24-11-7-9-22-21-8-5-6-10-23(21)29-25(22)24/h5-16,29H,17H2,1-4H3
InChIKeyIROJOXZLYYSTNS-UHFFFAOYSA-N
XLogP5.91
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 143194939) is methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=C(COc2cccc3c2[nH]c2ccccc23)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IROJOXZLYYSTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-28(2,3)34-27(31)20(16-18-12-14-19(15-13-18)26(30)32-4)17-33-24-11-7-9-22-21-8-5-6-10-23(21)29-25(22)24/h5-16,29H,17H2,1-4H3.
What are the key properties of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 457.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 143194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).