1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane

C45H56N2O4 — CID 159429064

IUPAC1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane
SMILESC.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2C1.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O.C9H8.C8H7N.C7H7NO.C7H6O2.5CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-7-6(3-1)8-5-9-7;;;;;/h1-6H,7H2;1-6H,7H2;1-2,4-6H,3H2;1-4,8H,5H2;1-4H,5H2;5*1H4
InChIKeyLQTDQPLJDJQGFI-UHFFFAOYSA-N
MW688.95 g/mol
LogP12.04
Rot. Bonds

About 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane

1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane (PubChem CID 159429064) has the molecular formula C45H56N2O4 and a molecular weight of 688.95 g/mol. Its IUPAC name is 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane.

Molecular Properties

Compound Name1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane
PubChem CID159429064
Molecular FormulaC45H56N2O4
Molecular Weight688.95 g/mol
Exact Mass688.42
IUPAC Name1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane
SMILESC.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2C1.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O.C9H8.C8H7N.C7H7NO.C7H6O2.5CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-7-6(3-1)8-5-9-7;;;;;/h1-6H,7H2;1-6H,7H2;1-2,4-6H,3H2;1-4,8H,5H2;1-4H,5H2;5*1H4
InChIKeyLQTDQPLJDJQGFI-UHFFFAOYSA-N
XLogP12.04
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane?
The IUPAC name of 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane (CID 159429064) is 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane.
What is the SMILES notation for 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane?
The canonical SMILES for 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane is C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ncccc2C1.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane?
The InChIKey is LQTDQPLJDJQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C9H8.C8H7N.C7H7NO.C7H6O2.5CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-7-6(3-1)8-5-9-7;;;;;/h1-6H,7H2;1-6H,7H2;1-2,4-6H,3H2;1-4,8H,5H2;1-4H,5H2;5*1H4.
What are the key properties of 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane?
1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane has a molecular weight of 688.95 g/mol, XLogP of 12.04, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2H-chromene;5H-cyclopenta[b]pyridine;2,3-dihydro-1,3-benzoxazole;1H-indene;methane is sourced from PubChem (CID 159429064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).