(6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate

C25H23NO4 — CID 70270342

IUPAC(6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate
SMILESO=C(OCC1(O)Cc2ccccc2CCC1=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c27-23-16-15-19-9-7-8-10-20(19)17-25(23,29)18-30-24(28)26(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,29H,15-18H2
InChIKeyRRAIRQXHIOIASG-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.45
Rot. Bonds4

About (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate

(6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate (PubChem CID 70270342) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate.

Molecular Properties

Compound Name(6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate
PubChem CID70270342
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate
SMILESO=C(OCC1(O)Cc2ccccc2CCC1=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c27-23-16-15-19-9-7-8-10-20(19)17-25(23,29)18-30-24(28)26(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,29H,15-18H2
InChIKeyRRAIRQXHIOIASG-UHFFFAOYSA-N
XLogP4.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate?
The IUPAC name of (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate (CID 70270342) is (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate.
What is the SMILES notation for (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate?
The canonical SMILES for (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate is O=C(OCC1(O)Cc2ccccc2CCC1=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate?
The InChIKey is RRAIRQXHIOIASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c27-23-16-15-19-9-7-8-10-20(19)17-25(23,29)18-30-24(28)26(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,29H,15-18H2.
What are the key properties of (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate?
(6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate has a molecular weight of 401.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-7-oxo-8,9-dihydro-5H-benzo[7]annulen-6-yl)methyl N,N-diphenylcarbamate is sourced from PubChem (CID 70270342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).