[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate

C18H17NO4 — CID 5350139

IUPAC[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC
InChIInChI=1S/C18H17NO4/c1-21-13-8-9-14-12(11-13)7-10-16(14)19-23-18(20)15-5-3-4-6-17(15)22-2/h3-6,8-9,11H,7,10H2,1-2H3/b19-16+
InChIKeyCIPRDWXPCCPSMX-KNTRCKAVSA-N
MW311.34 g/mol
LogP3.21
Rot. Bonds4

About [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate

[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate (PubChem CID 5350139) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate
PubChem CID5350139
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC
InChIInChI=1S/C18H17NO4/c1-21-13-8-9-14-12(11-13)7-10-16(14)19-23-18(20)15-5-3-4-6-17(15)22-2/h3-6,8-9,11H,7,10H2,1-2H3/b19-16+
InChIKeyCIPRDWXPCCPSMX-KNTRCKAVSA-N
XLogP3.21
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate?
The IUPAC name of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate (CID 5350139) is [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate.
What is the SMILES notation for [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate?
The canonical SMILES for [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate is COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC.
What is the InChIKey of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate?
The InChIKey is CIPRDWXPCCPSMX-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-13-8-9-14-12(11-13)7-10-16(14)19-23-18(20)15-5-3-4-6-17(15)22-2/h3-6,8-9,11H,7,10H2,1-2H3/b19-16+.
What are the key properties of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate?
[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate has a molecular weight of 311.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 2-methoxybenzoate is sourced from PubChem (CID 5350139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).