[[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate

C26H28ClN3O6 — CID 4714241

IUPAC[[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
SMILESCOc1ccc(C)cc1NC(=O)C12CCC(C)(C(=NOC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C1)C2(C)C
InChIInChI=1S/C26H28ClN3O6/c1-15-6-9-20(35-5)18(12-15)28-23(32)26-11-10-25(4,24(26,2)3)21(14-26)29-36-22(31)16-7-8-17(27)19(13-16)30(33)34/h6-9,12-13H,10-11,14H2,1-5H3,(H,28,32)
InChIKeyZFUXOUYECAHSIC-UHFFFAOYSA-N
MW513.98 g/mol
LogP5.93
Rot. Bonds6

About [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate

[[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate (PubChem CID 4714241) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
PubChem CID4714241
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Name[[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
SMILESCOc1ccc(C)cc1NC(=O)C12CCC(C)(C(=NOC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C1)C2(C)C
InChIInChI=1S/C26H28ClN3O6/c1-15-6-9-20(35-5)18(12-15)28-23(32)26-11-10-25(4,24(26,2)3)21(14-26)29-36-22(31)16-7-8-17(27)19(13-16)30(33)34/h6-9,12-13H,10-11,14H2,1-5H3,(H,28,32)
InChIKeyZFUXOUYECAHSIC-UHFFFAOYSA-N
XLogP5.93
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
CID 6198252
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
CID 6198280
[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 6198294
[[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 4714668
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 6198277
[[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 4714715
[[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714082
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 4714441
N-(2-methoxy-5-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2946426
[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 4714581
[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714768
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198126

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate?
The IUPAC name of [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate (CID 4714241) is [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate is COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=NOC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C1)C2(C)C.
What is the InChIKey of [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate?
The InChIKey is ZFUXOUYECAHSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6/c1-15-6-9-20(35-5)18(12-15)28-23(32)26-11-10-25(4,24(26,2)3)21(14-26)29-36-22(31)16-7-8-17(27)19(13-16)30(33)34/h6-9,12-13H,10-11,14H2,1-5H3,(H,28,32).
What are the key properties of [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate?
[[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate has a molecular weight of 513.98 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-methoxy-5-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 4714241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).