N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide

C30H20N2O6 — CID 101095834

IUPACN-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1ccc2cc3cc(NC(=O)c4cccc5c4OCO5)ccc3cc2c1)c1cccc2c1OCO2
InChIInChI=1S/C30H20N2O6/c33-29(23-3-1-5-25-27(23)37-15-35-25)31-21-9-7-17-12-20-14-22(10-8-18(20)11-19(17)13-21)32-30(34)24-4-2-6-26-28(24)38-16-36-26/h1-14H,15-16H2,(H,31,33)(H,32,34)
InChIKeyCAAPPBHOTSEEFV-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.95
Rot. Bonds4

About N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide

N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide (PubChem CID 101095834) has the molecular formula C30H20N2O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
PubChem CID101095834
Molecular FormulaC30H20N2O6
Molecular Weight504.50 g/mol
Exact Mass504.13
IUPAC NameN-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1ccc2cc3cc(NC(=O)c4cccc5c4OCO5)ccc3cc2c1)c1cccc2c1OCO2
InChIInChI=1S/C30H20N2O6/c33-29(23-3-1-5-25-27(23)37-15-35-25)31-21-9-7-17-12-20-14-22(10-8-18(20)11-19(17)13-21)32-30(34)24-4-2-6-26-28(24)38-16-36-26/h1-14H,15-16H2,(H,31,33)(H,32,34)
InChIKeyCAAPPBHOTSEEFV-UHFFFAOYSA-N
XLogP5.95
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-4-carboxamide
CID 55836989
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 59813656
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide
CID 55820000
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzodioxole-4-carboxamide
CID 55966907
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-benzodioxole-4-carboxamide
CID 110699526
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
1,3-benzodioxole-4-carboxylate
CID 6946476
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114307285

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide (CID 101095834) is N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide is O=C(Nc1ccc2cc3cc(NC(=O)c4cccc5c4OCO5)ccc3cc2c1)c1cccc2c1OCO2.
What is the InChIKey of N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is CAAPPBHOTSEEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O6/c33-29(23-3-1-5-25-27(23)37-15-35-25)31-21-9-7-17-12-20-14-22(10-8-18(20)11-19(17)13-21)32-30(34)24-4-2-6-26-28(24)38-16-36-26/h1-14H,15-16H2,(H,31,33)(H,32,34).
What are the key properties of N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide?
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 504.50 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 101095834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).