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

C64H59N5O4 — CID 167611062

IUPAC2-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
SMILESC=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1C=Cc2ccccc2C1.O=C1CC=Cc2ccccc21.O=c1[nH]cnc2ccccc12.c1ccc2c(c1)CCCC2
InChIInChI=1S/2C10H8O.C10H12.2C9H9N.C8H6N2O.C8H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-6-8-4-2-3-5-9(8)10-7;11-8-6-3-1-2-4-7(6)9-5-10-8;1-6-9-7-4-2-3-5-8(7)10-6/h2*1-6H,7H2;1-2,5-6H,3-4,7-8H2;2*2-5,10H,1,6H2;1-5H,(H,9,10,11);2-5,9H,1H2
InChIKeyLBDIBSGYCVTGRT-UHFFFAOYSA-N
MW962.21 g/mol
LogP13.90
Rot. Bonds

About 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

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 (PubChem CID 167611062) has the molecular formula C64H59N5O4 and a molecular weight of 962.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167611062
Molecular FormulaC64H59N5O4
Molecular Weight962.21 g/mol
Exact Mass961.46
IUPAC Name2-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
SMILESC=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1C=Cc2ccccc2C1.O=C1CC=Cc2ccccc21.O=c1[nH]cnc2ccccc12.c1ccc2c(c1)CCCC2
InChIInChI=1S/2C10H8O.C10H12.2C9H9N.C8H6N2O.C8H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-6-8-4-2-3-5-9(8)10-7;11-8-6-3-1-2-4-7(6)9-5-10-8;1-6-9-7-4-2-3-5-8(7)10-6/h2*1-6H,7H2;1-2,5-6H,3-4,7-8H2;2*2-5,10H,1,6H2;1-5H,(H,9,10,11);2-5,9H,1H2
InChIKeyLBDIBSGYCVTGRT-UHFFFAOYSA-N
XLogP13.90
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.21
LogP ≤ 513.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
CID 158346324
sodium;2-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]-N-(2-ethoxyphenyl)benzamide;2-[4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]butyl]isoindole-1,3-dione;hydroxide
CID 161561318
1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
CID 162131638
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1C=Cc2ccccc2C1.O=C1CC=Cc2ccccc21.O=c1[nH]cnc2ccccc12.c1ccc2c(c1)CCCC2.
What is the InChIKey of 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?
The InChIKey is LBDIBSGYCVTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O.C10H12.2C9H9N.C8H6N2O.C8H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-6-8-4-2-3-5-9(8)10-7;11-8-6-3-1-2-4-7(6)9-5-10-8;1-6-9-7-4-2-3-5-8(7)10-6/h2*1-6H,7H2;1-2,5-6H,3-4,7-8H2;2*2-5,10H,1,6H2;1-5H,(H,9,10,11);2-5,9H,1H2.
What are the key properties of 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?
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 has a molecular weight of 962.21 g/mol, XLogP of 13.90, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167611062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).