1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea

C32H34ClF3N2O2 — CID 67797309

IUPAC1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea
SMILESCCCCCCCCCN(Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1)C(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C32H34ClF3N2O2/c1-3-4-5-6-7-8-9-16-38(32(39)37-31-26(35)18-24(34)19-27(31)36)20-29-30(22-11-13-23(33)14-12-22)25-17-21(2)10-15-28(25)40-29/h10-15,17-19H,3-9,16,20H2,1-2H3,(H,37,39)
InChIKeyVLQRYIWUJILUPN-UHFFFAOYSA-N
MW571.08 g/mol
LogP10.26
Rot. Bonds12

About 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea

1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea (PubChem CID 67797309) has the molecular formula C32H34ClF3N2O2 and a molecular weight of 571.08 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea
PubChem CID67797309
Molecular FormulaC32H34ClF3N2O2
Molecular Weight571.08 g/mol
Exact Mass570.23
IUPAC Name1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea
SMILESCCCCCCCCCN(Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1)C(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C32H34ClF3N2O2/c1-3-4-5-6-7-8-9-16-38(32(39)37-31-26(35)18-24(34)19-27(31)36)20-29-30(22-11-13-23(33)14-12-22)25-17-21(2)10-15-28(25)40-29/h10-15,17-19H,3-9,16,20H2,1-2H3,(H,37,39)
InChIKeyVLQRYIWUJILUPN-UHFFFAOYSA-N
XLogP10.26
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 67849996
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[[4-(dimethylamino)phenyl]methyl]-3-(6-methylsulfanylquinolin-5-yl)urea
CID 139703937
1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea
CID 139657134
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-3-(6-methylsulfanylquinolin-5-yl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 67850008
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3-(2-methylsulfanylethyl)urea
CID 67850174
1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 139657090
3-(4-chlorophenyl)-5-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 67850385
N-butyl-N,5-dimethyl-3-(4-methylphenyl)-1-benzofuran-2-amine
CID 54150954
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea (CID 67797309) is 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea is CCCCCCCCCN(Cc1oc2ccc(C)cc2c1-c1ccc(Cl)cc1)C(=O)Nc1c(F)cc(F)cc1F.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is VLQRYIWUJILUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N2O2/c1-3-4-5-6-7-8-9-16-38(32(39)37-31-26(35)18-24(34)19-27(31)36)20-29-30(22-11-13-23(33)14-12-22)25-17-21(2)10-15-28(25)40-29/h10-15,17-19H,3-9,16,20H2,1-2H3,(H,37,39).
What are the key properties of 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea?
1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 571.08 g/mol, XLogP of 10.26, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-nonyl-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 67797309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).