N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide

C27H20N2O3 — CID 5314227

IUPACN-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide
SMILESO=C(/N=C1\C=C/C(=N\C(=O)c2ccccc2)C(OCc2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C27H20N2O3/c30-26(21-12-6-2-7-13-21)28-23-16-17-24(29-27(31)22-14-8-3-9-15-22)25(18-23)32-19-20-10-4-1-5-11-20/h1-18H,19H2/b28-23+,29-24+
InChIKeyLKGYVHHFZAQHDB-CJRSFPGISA-N
MW420.47 g/mol
LogP5.22
Rot. Bonds5

About N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide

N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 5314227) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound NameN-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID5314227
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC NameN-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide
SMILESO=C(/N=C1\C=C/C(=N\C(=O)c2ccccc2)C(OCc2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C27H20N2O3/c30-26(21-12-6-2-7-13-21)28-23-16-17-24(29-27(31)22-14-8-3-9-15-22)25(18-23)32-19-20-10-4-1-5-11-20/h1-18H,19H2/b28-23+,29-24+
InChIKeyLKGYVHHFZAQHDB-CJRSFPGISA-N
XLogP5.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide (CID 5314227) is N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide is O=C(/N=C1\C=C/C(=N\C(=O)c2ccccc2)C(OCc2ccccc2)=C1)c1ccccc1.
What is the InChIKey of N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is LKGYVHHFZAQHDB-CJRSFPGISA-N. The full InChI is InChI=1S/C27H20N2O3/c30-26(21-12-6-2-7-13-21)28-23-16-17-24(29-27(31)22-14-8-3-9-15-22)25(18-23)32-19-20-10-4-1-5-11-20/h1-18H,19H2/b28-23+,29-24+.
What are the key properties of N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide?
N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 420.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylimino-3-phenylmethoxycyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 5314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).