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

C31H24N2O3 — CID 4503527

IUPAC[[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
SMILESO=C(ON=C1CC(c2ccccc2)Cc2onc(Cc3cccc4ccccc34)c21)c1ccccc1
InChIInChI=1S/C31H24N2O3/c34-31(23-13-5-2-6-14-23)36-33-28-19-25(21-10-3-1-4-11-21)20-29-30(28)27(32-35-29)18-24-16-9-15-22-12-7-8-17-26(22)24/h1-17,25H,18-20H2
InChIKeyNXCBZFFRBMKILX-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.71
Rot. Bonds5

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

[[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate (PubChem CID 4503527) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
PubChem CID4503527
Molecular FormulaC31H24N2O3
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name[[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
SMILESO=C(ON=C1CC(c2ccccc2)Cc2onc(Cc3cccc4ccccc34)c21)c1ccccc1
InChIInChI=1S/C31H24N2O3/c34-31(23-13-5-2-6-14-23)36-33-28-19-25(21-10-3-1-4-11-21)20-29-30(28)27(32-35-29)18-24-16-9-15-22-12-7-8-17-26(22)24/h1-17,25H,18-20H2
InChIKeyNXCBZFFRBMKILX-UHFFFAOYSA-N
XLogP6.71
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.71
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 [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
The IUPAC name of [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate (CID 4503527) is [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate.
What is the SMILES notation for [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
The canonical SMILES for [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate is O=C(ON=C1CC(c2ccccc2)Cc2onc(Cc3cccc4ccccc34)c21)c1ccccc1.
What is the InChIKey of [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
The InChIKey is NXCBZFFRBMKILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O3/c34-31(23-13-5-2-6-14-23)36-33-28-19-25(21-10-3-1-4-11-21)20-29-30(28)27(32-35-29)18-24-16-9-15-22-12-7-8-17-26(22)24/h1-17,25H,18-20H2.
What are the key properties of [[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate?
[[3-(naphthalen-1-ylmethyl)-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate has a molecular weight of 472.54 g/mol, XLogP of 6.71, 5 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-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate is sourced from PubChem (CID 4503527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).