N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide

C49H52N2O10 — CID 144550293

IUPACN-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide
SMILESCOc1c(OCCCCN(C=O)C(=O)c2ccccc2C)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C49H52N2O10/c1-30(2)19-21-36-38(59-25-14-12-24-51-48(56)34-17-9-10-18-35(34)49(51)57)27-40-43(44(36)53)45(54)42-37(22-20-31(3)4)46(58-6)41(28-39(42)61-40)60-26-13-11-23-50(29-52)47(55)33-16-8-7-15-32(33)5/h7-10,15-20,27-29,53H,11-14,21-26H2,1-6H3
InChIKeyQPPYBLFQENFEKH-UHFFFAOYSA-N
MW828.96 g/mol
LogP8.90
Rot. Bonds19

About N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide

N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide (PubChem CID 144550293) has the molecular formula C49H52N2O10 and a molecular weight of 828.96 g/mol. Its IUPAC name is N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide
PubChem CID144550293
Molecular FormulaC49H52N2O10
Molecular Weight828.96 g/mol
Exact Mass828.36
IUPAC NameN-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide
SMILESCOc1c(OCCCCN(C=O)C(=O)c2ccccc2C)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C49H52N2O10/c1-30(2)19-21-36-38(59-25-14-12-24-51-48(56)34-17-9-10-18-35(34)49(51)57)27-40-43(44(36)53)45(54)42-37(22-20-31(3)4)46(58-6)41(28-39(42)61-40)60-26-13-11-23-50(29-52)47(55)33-16-8-7-15-32(33)5/h7-10,15-20,27-29,53H,11-14,21-26H2,1-6H3
InChIKeyQPPYBLFQENFEKH-UHFFFAOYSA-N
XLogP8.90
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.96
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide?
The IUPAC name of N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide (CID 144550293) is N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide.
What is the SMILES notation for N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide?
The canonical SMILES for N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide is COc1c(OCCCCN(C=O)C(=O)c2ccccc2C)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide?
The InChIKey is QPPYBLFQENFEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N2O10/c1-30(2)19-21-36-38(59-25-14-12-24-51-48(56)34-17-9-10-18-35(34)49(51)57)27-40-43(44(36)53)45(54)42-37(22-20-31(3)4)46(58-6)41(28-39(42)61-40)60-26-13-11-23-50(29-52)47(55)33-16-8-7-15-32(33)5/h7-10,15-20,27-29,53H,11-14,21-26H2,1-6H3.
What are the key properties of N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide?
N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide has a molecular weight of 828.96 g/mol, XLogP of 8.90, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]-N-formyl-2-methylbenzamide is sourced from PubChem (CID 144550293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).