1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea

C20H17ClF3N3O3 — CID 67825865

IUPAC1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=CCC1(C)Oc2ccc(Cl)cc2C1=NNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O3/c1-3-10-19(2)17(15-11-12(21)4-9-16(15)30-19)26-27-18(28)25-13-5-7-14(8-6-13)29-20(22,23)24/h3-9,11H,1,10H2,2H3,(H2,25,27,28)
InChIKeyNAULDTIADCGDRX-UHFFFAOYSA-N
MW439.82 g/mol
LogP5.49
Rot. Bonds5

About 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 67825865) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID67825865
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Name1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=CCC1(C)Oc2ccc(Cl)cc2C1=NNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O3/c1-3-10-19(2)17(15-11-12(21)4-9-16(15)30-19)26-27-18(28)25-13-5-7-14(8-6-13)29-20(22,23)24/h3-9,11H,1,10H2,2H3,(H2,25,27,28)
InChIKeyNAULDTIADCGDRX-UHFFFAOYSA-N
XLogP5.49
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea (CID 67825865) is 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea is C=CCC1(C)Oc2ccc(Cl)cc2C1=NNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NAULDTIADCGDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-3-10-19(2)17(15-11-12(21)4-9-16(15)30-19)26-27-18(28)25-13-5-7-14(8-6-13)29-20(22,23)24/h3-9,11H,1,10H2,2H3,(H2,25,27,28).
What are the key properties of 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 439.82 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methyl-2-prop-2-enyl-1-benzofuran-3-ylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 67825865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).