1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea

C20H20Cl2N2O3 — CID 86807544

IUPAC1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea
SMILESC=CCOc1cccc(NC(=O)N(C)C2c3cc(Cl)cc(Cl)c3CC2O)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-3-7-27-14-6-4-5-13(10-14)23-20(26)24(2)19-16-8-12(21)9-17(22)15(16)11-18(19)25/h3-6,8-10,18-19,25H,1,7,11H2,2H3,(H,23,26)
InChIKeyKJSRXWRIOPLHHP-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.68
Rot. Bonds5

About 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea

1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea (PubChem CID 86807544) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea.

Molecular Properties

Compound Name1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea
PubChem CID86807544
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea
SMILESC=CCOc1cccc(NC(=O)N(C)C2c3cc(Cl)cc(Cl)c3CC2O)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-3-7-27-14-6-4-5-13(10-14)23-20(26)24(2)19-16-8-12(21)9-17(22)15(16)11-18(19)25/h3-6,8-10,18-19,25H,1,7,11H2,2H3,(H,23,26)
InChIKeyKJSRXWRIOPLHHP-UHFFFAOYSA-N
XLogP4.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea?
The IUPAC name of 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea (CID 86807544) is 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea.
What is the SMILES notation for 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea?
The canonical SMILES for 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea is C=CCOc1cccc(NC(=O)N(C)C2c3cc(Cl)cc(Cl)c3CC2O)c1.
What is the InChIKey of 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea?
The InChIKey is KJSRXWRIOPLHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-3-7-27-14-6-4-5-13(10-14)23-20(26)24(2)19-16-8-12(21)9-17(22)15(16)11-18(19)25/h3-6,8-10,18-19,25H,1,7,11H2,2H3,(H,23,26).
What are the key properties of 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea?
1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea has a molecular weight of 407.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-methyl-3-(3-prop-2-enoxyphenyl)urea is sourced from PubChem (CID 86807544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).