2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene

C66H62N4O3 — CID 167667398

IUPAC2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene
SMILESC=C1C=Cc2ccccc2C1.C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1CC=Cc2ccccc21.O=C1CC=Nc2ccccc21.c1ccc2c(c1)CCCC2
InChIInChI=1S/C11H10.C10H8O.C10H12.C9H7NO.2C9H9N.C8H7NO/c1-9-6-7-10-4-2-3-5-11(10)8-9;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;2*1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1,8H2;1-6H,7H2;1-2,5-6H,3-4,7-8H2;1-4,6H,5H2;2*2-5,10H,1,6H2;2-5,9H,1H2
InChIKeySVKLXGGMEJZUTA-UHFFFAOYSA-N
MW959.25 g/mol
LogP15.94
Rot. Bonds

About 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene

2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene (PubChem CID 167667398) has the molecular formula C66H62N4O3 and a molecular weight of 959.25 g/mol. Its IUPAC name is 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene
PubChem CID167667398
Molecular FormulaC66H62N4O3
Molecular Weight959.25 g/mol
Exact Mass958.48
IUPAC Name2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene
SMILESC=C1C=Cc2ccccc2C1.C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1CC=Cc2ccccc21.O=C1CC=Nc2ccccc21.c1ccc2c(c1)CCCC2
InChIInChI=1S/C11H10.C10H8O.C10H12.C9H7NO.2C9H9N.C8H7NO/c1-9-6-7-10-4-2-3-5-11(10)8-9;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;2*1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1,8H2;1-6H,7H2;1-2,5-6H,3-4,7-8H2;1-4,6H,5H2;2*2-5,10H,1,6H2;2-5,9H,1H2
InChIKeySVKLXGGMEJZUTA-UHFFFAOYSA-N
XLogP15.94
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.25
LogP ≤ 515.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

4-tert-butyl-2-methylidene-3H-1,3-benzoxazole;7-tert-butyl-2-methylidene-3H-1,3-benzoxazole;bis(4-tert-butyl-2-methylidene-1,3-dihydroindole);8-tert-butyl-2-methylidene-1H-naphthalene;8-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-3H-quinolin-4-one;8-tert-butyl-3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene
CID 167588391
2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;2H-naphthalen-1-one;3H-quinazolin-4-one;1,2,3,4-tetrahydronaphthalene
CID 167611062
1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one
CID 167621539
8-tert-butyl-1,2-dihydroisoquinoline;7-tert-butyl-2-methylidene-3H-1,3-benzoxazole;bis(4-tert-butyl-2-methylidene-1,3-dihydroindole);7-tert-butyl-2-methylidene-1,3-dihydroindole;8-tert-butyl-2-methylidene-1H-naphthalene;8-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-3H-quinolin-4-one;8-tert-butyl-3H-quinolin-4-one
CID 167669841
8-tert-butyl-1,2-dihydronaphthalene;4-tert-butyl-2-methylidene-3H-1,3-benzoxazole;7-tert-butyl-2-methylidene-3H-1,3-benzoxazole;bis(4-tert-butyl-2-methylidene-1,3-dihydroindole);8-tert-butyl-1H-naphthalen-2-one;8-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-3H-quinolin-4-one;8-tert-butyl-3H-quinolin-4-one
CID 167694887

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene (CID 167667398) is 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene is C=C1C=Cc2ccccc2C1.C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1CC=Cc2ccccc21.O=C1CC=Nc2ccccc21.c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene?
The InChIKey is SVKLXGGMEJZUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C10H8O.C10H12.C9H7NO.2C9H9N.C8H7NO/c1-9-6-7-10-4-2-3-5-11(10)8-9;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;2*1-7-6-8-4-2-3-5-9(8)10-7;1-6-9-7-4-2-3-5-8(7)10-6/h2-7H,1,8H2;1-6H,7H2;1-2,5-6H,3-4,7-8H2;1-4,6H,5H2;2*2-5,10H,1,6H2;2-5,9H,1H2.
What are the key properties of 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene?
2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene has a molecular weight of 959.25 g/mol, XLogP of 15.94, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);2-methylidene-1H-naphthalene;2H-naphthalen-1-one;3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 167667398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).