[(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate

C27H26N2O4 — CID 11154948

IUPAC[(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate
SMILESO=C(O/N=C(\c1ccco1)N(CC1=CCCCCC1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-26(22-14-7-3-8-15-22)29(20-21-12-5-1-2-6-13-21)25(24-18-11-19-32-24)28-33-27(31)23-16-9-4-10-17-23/h3-4,7-12,14-19H,1-2,5-6,13,20H2/b28-25+
InChIKeyJUKQQXWIILFSNX-AZPGRJICSA-N
MW442.52 g/mol
LogP5.83
Rot. Bonds6

About [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate

[(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate (PubChem CID 11154948) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate
PubChem CID11154948
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate
SMILESO=C(O/N=C(\c1ccco1)N(CC1=CCCCCC1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-26(22-14-7-3-8-15-22)29(20-21-12-5-1-2-6-13-21)25(24-18-11-19-32-24)28-33-27(31)23-16-9-4-10-17-23/h3-4,7-12,14-19H,1-2,5-6,13,20H2/b28-25+
InChIKeyJUKQQXWIILFSNX-AZPGRJICSA-N
XLogP5.83
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate
CID 6160023
2-(cyclohexen-1-yl)-1-(furan-2-yl)ethanone
CID 116659668
N,N-dibenzylfuran-2-carboxamide
CID 762503
N,N-dibenzylcycloheptene-1-carboxamide
CID 101069096
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]furan-2-carboxamide
CID 110865984
cyclohepten-1-yl(furan-2-yl)methanone
CID 62080320
N'-[(2R)-2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 27564475
cycloocten-1-yl benzoate
CID 85420159
2-(cyclohexene-1-carbonyloxy)ethyl benzoate
CID 90721732
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 113073111
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902051

Frequently Asked Questions

What is the IUPAC name of [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate?
The IUPAC name of [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate (CID 11154948) is [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate.
What is the SMILES notation for [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate?
The canonical SMILES for [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate is O=C(O/N=C(\c1ccco1)N(CC1=CCCCCC1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate?
The InChIKey is JUKQQXWIILFSNX-AZPGRJICSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-26(22-14-7-3-8-15-22)29(20-21-12-5-1-2-6-13-21)25(24-18-11-19-32-24)28-33-27(31)23-16-9-4-10-17-23/h3-4,7-12,14-19H,1-2,5-6,13,20H2/b28-25+.
What are the key properties of [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate?
[(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate has a molecular weight of 442.52 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[benzoyl(cyclohepten-1-ylmethyl)amino]-(furan-2-yl)methylidene]amino] benzoate is sourced from PubChem (CID 11154948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).