2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene

C68H70N2O4S — CID 167685024

IUPAC2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene
SMILESC/C=C/C1=CC=CC1.CC1=c2ccccc2=CCC1.Cc1ccc(-c2ccc(O)c(C)c2)o1.Cc1ccc(-c2cccc(C)c2C)o1.Cc1ccc(-c2nc3ccccc3s2)o1.Cc1cccc(-n2cccc2C)c1
InChIInChI=1S/C13H14O.C12H9NOS.C12H13N.C12H12O2.C11H12.C8H10/c1-9-5-4-6-12(11(9)3)13-8-7-10(2)14-13;1-8-6-7-10(14-8)12-13-9-4-2-3-5-11(9)15-12;1-10-5-3-7-12(9-10)13-8-4-6-11(13)2;1-8-7-10(4-5-11(8)13)12-6-3-9(2)14-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-2-5-8-6-3-4-7-8/h4-8H,1-3H3;2-7H,1H3;3-9H,1-2H3;3-7,13H,1-2H3;2-3,6-8H,4-5H2,1H3;2-6H,7H2,1H3/b;;;;;5-2+
InChIKeyWCAKDYNSTRYRFE-GROCDINNSA-N
MW1011.38 g/mol
LogP17.98
Rot. Bonds5

About 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene

2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene (PubChem CID 167685024) has the molecular formula C68H70N2O4S and a molecular weight of 1011.38 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene
PubChem CID167685024
Molecular FormulaC68H70N2O4S
Molecular Weight1011.38 g/mol
Exact Mass1010.51
IUPAC Name2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene
SMILESC/C=C/C1=CC=CC1.CC1=c2ccccc2=CCC1.Cc1ccc(-c2ccc(O)c(C)c2)o1.Cc1ccc(-c2cccc(C)c2C)o1.Cc1ccc(-c2nc3ccccc3s2)o1.Cc1cccc(-n2cccc2C)c1
InChIInChI=1S/C13H14O.C12H9NOS.C12H13N.C12H12O2.C11H12.C8H10/c1-9-5-4-6-12(11(9)3)13-8-7-10(2)14-13;1-8-6-7-10(14-8)12-13-9-4-2-3-5-11(9)15-12;1-10-5-3-7-12(9-10)13-8-4-6-11(13)2;1-8-7-10(4-5-11(8)13)12-6-3-9(2)14-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-2-5-8-6-3-4-7-8/h4-8H,1-3H3;2-7H,1H3;3-9H,1-2H3;3-7,13H,1-2H3;2-3,6-8H,4-5H2,1H3;2-6H,7H2,1H3/b;;;;;5-2+
InChIKeyWCAKDYNSTRYRFE-GROCDINNSA-N
XLogP17.98
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.38
LogP ≤ 517.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene?
The IUPAC name of 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene (CID 167685024) is 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene?
The canonical SMILES for 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene is C/C=C/C1=CC=CC1.CC1=c2ccccc2=CCC1.Cc1ccc(-c2ccc(O)c(C)c2)o1.Cc1ccc(-c2cccc(C)c2C)o1.Cc1ccc(-c2nc3ccccc3s2)o1.Cc1cccc(-n2cccc2C)c1.
What is the InChIKey of 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene?
The InChIKey is WCAKDYNSTRYRFE-GROCDINNSA-N. The full InChI is InChI=1S/C13H14O.C12H9NOS.C12H13N.C12H12O2.C11H12.C8H10/c1-9-5-4-6-12(11(9)3)13-8-7-10(2)14-13;1-8-6-7-10(14-8)12-13-9-4-2-3-5-11(9)15-12;1-10-5-3-7-12(9-10)13-8-4-6-11(13)2;1-8-7-10(4-5-11(8)13)12-6-3-9(2)14-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-2-5-8-6-3-4-7-8/h4-8H,1-3H3;2-7H,1H3;3-9H,1-2H3;3-7,13H,1-2H3;2-3,6-8H,4-5H2,1H3;2-6H,7H2,1H3/b;;;;;5-2+.
What are the key properties of 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene?
2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene has a molecular weight of 1011.38 g/mol, XLogP of 17.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-5-methylfuran;1-methyl-2,3-dihydronaphthalene;2-(5-methylfuran-2-yl)-1,3-benzothiazole;2-methyl-4-(5-methylfuran-2-yl)phenol;2-methyl-1-(3-methylphenyl)pyrrole;1-[(E)-prop-1-enyl]cyclopenta-1,3-diene is sourced from PubChem (CID 167685024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).