[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate

C22H27NO3 — CID 8023017

IUPAC[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate
SMILESCOc1ccc2c(c1)/C(=N/OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2
InChIInChI=1S/C22H27NO3/c1-25-18-6-5-17-3-2-4-20(19(17)10-18)23-26-21(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3/b23-20+
InChIKeyYBTZFGRKVMVVTC-BSYVCWPDSA-N
MW353.46 g/mol
LogP4.50
Rot. Bonds3

About [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate

[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate (PubChem CID 8023017) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate
PubChem CID8023017
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate
SMILESCOc1ccc2c(c1)/C(=N/OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2
InChIInChI=1S/C22H27NO3/c1-25-18-6-5-17-3-2-4-20(19(17)10-18)23-26-21(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3/b23-20+
InChIKeyYBTZFGRKVMVVTC-BSYVCWPDSA-N
XLogP4.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate?
The IUPAC name of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate (CID 8023017) is [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate.
What is the SMILES notation for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate?
The canonical SMILES for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate is COc1ccc2c(c1)/C(=N/OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2.
What is the InChIKey of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate?
The InChIKey is YBTZFGRKVMVVTC-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-18-6-5-17-3-2-4-20(19(17)10-18)23-26-21(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3/b23-20+.
What are the key properties of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate?
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] adamantane-1-carboxylate is sourced from PubChem (CID 8023017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).