2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine

C21H16ClN3O — CID 170204813

IUPAC2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
SMILESC/C=C\c1c(C)oc2cccc(-c3nc(Cl)nc(-c4ccccc4)n3)c12
InChIInChI=1S/C21H16ClN3O/c1-3-8-15-13(2)26-17-12-7-11-16(18(15)17)20-23-19(24-21(22)25-20)14-9-5-4-6-10-14/h3-12H,1-2H3/b8-3-
InChIKeyDUAYCUUSXWGIMZ-BAQGIRSFSA-N
MW361.83 g/mol
LogP5.95
Rot. Bonds3

About 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine

2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 170204813) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
PubChem CID170204813
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
SMILESC/C=C\c1c(C)oc2cccc(-c3nc(Cl)nc(-c4ccccc4)n3)c12
InChIInChI=1S/C21H16ClN3O/c1-3-8-15-13(2)26-17-12-7-11-16(18(15)17)20-23-19(24-21(22)25-20)14-9-5-4-6-10-14/h3-12H,1-2H3/b8-3-
InChIKeyDUAYCUUSXWGIMZ-BAQGIRSFSA-N
XLogP5.95
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 170379319
2-chloro-4-phenyl-6-(9-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155096858
2-chloro-4-phenyl-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 148797499
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 155049857
N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine
CID 175614348
2-chloro-4-dibenzofuran-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177278886
2-chloro-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-5-yl]-6-phenyl-1,3,5-triazine
CID 142384780
2-phenyl-4-(9-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741510
2-chloro-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138505665
2-[8-(4-methylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134199083
2-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1,3-benzoxazole
CID 166582820
2-(3-chlorophenyl)-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 135124545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine (CID 170204813) is 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine is C/C=C\c1c(C)oc2cccc(-c3nc(Cl)nc(-c4ccccc4)n3)c12.
What is the InChIKey of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is DUAYCUUSXWGIMZ-BAQGIRSFSA-N. The full InChI is InChI=1S/C21H16ClN3O/c1-3-8-15-13(2)26-17-12-7-11-16(18(15)17)20-23-19(24-21(22)25-20)14-9-5-4-6-10-14/h3-12H,1-2H3/b8-3-.
What are the key properties of 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine?
2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 361.83 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170204813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).