1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one

C54H49N5O3 — CID 167621539

IUPAC1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one
SMILESC1=Cc2ccccc2CC1.C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1C=Cc2ccccc2C1.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C10H8O.C10H10.2C9H9N.C8H6N2O.C8H7NO/c11-10-6-5-8-3-1-2-4-9(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/h1-6H,7H2;1-3,5-7H,4,8H2;2*2-5,10H,1,6H2;1-5H,(H,9,10,11);2-5,9H,1H2
InChIKeyMMWWVCMFUCIMTL-UHFFFAOYSA-N
MW816.02 g/mol
LogP11.69
Rot. Bonds

About 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one

1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one (PubChem CID 167621539) has the molecular formula C54H49N5O3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one.

Molecular Properties

Compound Name1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one
PubChem CID167621539
Molecular FormulaC54H49N5O3
Molecular Weight816.02 g/mol
Exact Mass815.38
IUPAC Name1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one
SMILESC1=Cc2ccccc2CC1.C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1C=Cc2ccccc2C1.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C10H8O.C10H10.2C9H9N.C8H6N2O.C8H7NO/c11-10-6-5-8-3-1-2-4-9(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/h1-6H,7H2;1-3,5-7H,4,8H2;2*2-5,10H,1,6H2;1-5H,(H,9,10,11);2-5,9H,1H2
InChIKeyMMWWVCMFUCIMTL-UHFFFAOYSA-N
XLogP11.69
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one 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
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
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 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one?
The IUPAC name of 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) is 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one.
What is the SMILES notation for 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one?
The canonical SMILES for 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one is C1=Cc2ccccc2CC1.C=C1Cc2ccccc2N1.C=C1Cc2ccccc2N1.C=C1Nc2ccccc2O1.O=C1C=Cc2ccccc2C1.O=c1[nH]cnc2ccccc12.
What is the InChIKey of 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one?
The InChIKey is MMWWVCMFUCIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O.C10H10.2C9H9N.C8H6N2O.C8H7NO/c11-10-6-5-8-3-1-2-4-9(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/h1-6H,7H2;1-3,5-7H,4,8H2;2*2-5,10H,1,6H2;1-5H,(H,9,10,11);2-5,9H,1H2.
What are the key properties of 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one?
1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one has a molecular weight of 816.02 g/mol, XLogP of 11.69, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydronaphthalene;2-methylidene-3H-1,3-benzoxazole;bis(2-methylidene-1,3-dihydroindole);1H-naphthalen-2-one;3H-quinazolin-4-one is sourced from PubChem (CID 167621539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).