[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate

C25H20N2O3 — CID 4502292

IUPAC[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
SMILESO=C(ON=C1CCCc2onc(Cc3cccc4ccccc34)c21)c1ccccc1
InChIInChI=1S/C25H20N2O3/c28-25(18-9-2-1-3-10-18)30-26-21-14-7-15-23-24(21)22(27-29-23)16-19-12-6-11-17-8-4-5-13-20(17)19/h1-6,8-13H,7,14-16H2
InChIKeyUUHOIWZQKJNXJL-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.32
Rot. Bonds4

About [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate

[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate (PubChem CID 4502292) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
PubChem CID4502292
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
SMILESO=C(ON=C1CCCc2onc(Cc3cccc4ccccc34)c21)c1ccccc1
InChIInChI=1S/C25H20N2O3/c28-25(18-9-2-1-3-10-18)30-26-21-14-7-15-23-24(21)22(27-29-23)16-19-12-6-11-17-8-4-5-13-20(17)19/h1-6,8-13H,7,14-16H2
InChIKeyUUHOIWZQKJNXJL-UHFFFAOYSA-N
XLogP5.32
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.32
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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Related Compounds

[[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
CID 4503527
(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate
CID 143388430
[(Z)-(6-methoxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] naphthalene-1-carboxylate
CID 6523248
5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619454
[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
CID 135016438
[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
CID 135448442
[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
CID 2225601
3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135867687
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
4-(naphthalen-1-ylmethyl)pyridazine-3-carboxylic acid
CID 91583170
3-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 71495985
carbamic acid;naphthalen-1-ylmethanol
CID 71402043

Frequently Asked Questions

What is the IUPAC name of [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
The IUPAC name of [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate (CID 4502292) is [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate.
What is the SMILES notation for [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
The canonical SMILES for [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate is O=C(ON=C1CCCc2onc(Cc3cccc4ccccc34)c21)c1ccccc1.
What is the InChIKey of [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
The InChIKey is UUHOIWZQKJNXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-25(18-9-2-1-3-10-18)30-26-21-14-7-15-23-24(21)22(27-29-23)16-19-12-6-11-17-8-4-5-13-20(17)19/h1-6,8-13H,7,14-16H2.
What are the key properties of [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate has a molecular weight of 396.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate is sourced from PubChem (CID 4502292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).