N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide

C27H27NO6 — CID 3835163

IUPACN-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccccc1)CC2
InChIInChI=1S/C27H27NO6/c1-31-22-13-11-18-19(15-21(22)29)20(28-27(30)16-8-6-5-7-9-16)12-10-17-14-23(32-2)25(33-3)26(34-4)24(17)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)
InChIKeyXTSSXTWGEJTWBM-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.17
Rot. Bonds6

About N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide

N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide (PubChem CID 3835163) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide.

Molecular Properties

Compound NameN-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide
PubChem CID3835163
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC NameN-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccccc1)CC2
InChIInChI=1S/C27H27NO6/c1-31-22-13-11-18-19(15-21(22)29)20(28-27(30)16-8-6-5-7-9-16)12-10-17-14-23(32-2)25(33-3)26(34-4)24(17)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)
InChIKeyXTSSXTWGEJTWBM-UHFFFAOYSA-N
XLogP4.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide?
The IUPAC name of N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide (CID 3835163) is N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide.
What is the SMILES notation for N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide?
The canonical SMILES for N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccccc1)CC2.
What is the InChIKey of N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide?
The InChIKey is XTSSXTWGEJTWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-31-22-13-11-18-19(15-21(22)29)20(28-27(30)16-8-6-5-7-9-16)12-10-17-14-23(32-2)25(33-3)26(34-4)24(17)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30).
What are the key properties of N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide?
N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide has a molecular weight of 461.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide is sourced from PubChem (CID 3835163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).