methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate

C23H17NO3 — CID 135613003

IUPACmethyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)c2ccccc2c2ccccc12
InChIInChI=1S/C23H17NO3/c1-27-23(26)19-12-6-7-13-21(19)24-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22(20)25/h2-14,25H,1H3/b24-14+
InChIKeyMTLFJRKOEGPJML-ZVHZXABRSA-N
MW355.39 g/mol
LogP5.24
Rot. Bonds3

About methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate

methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate (PubChem CID 135613003) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
PubChem CID135613003
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Namemethyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)c2ccccc2c2ccccc12
InChIInChI=1S/C23H17NO3/c1-27-23(26)19-12-6-7-13-21(19)24-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22(20)25/h2-14,25H,1H3/b24-14+
InChIKeyMTLFJRKOEGPJML-ZVHZXABRSA-N
XLogP5.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate (CID 135613003) is methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/c1c(O)c2ccccc2c2ccccc12.
What is the InChIKey of methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate?
The InChIKey is MTLFJRKOEGPJML-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H17NO3/c1-27-23(26)19-12-6-7-13-21(19)24-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22(20)25/h2-14,25H,1H3/b24-14+.
What are the key properties of methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate?
methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate is sourced from PubChem (CID 135613003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).