2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde

C18H16N2O2 — CID 18683545

IUPAC2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde
SMILESCc1cc(-c2ccc(/N=C/C=O)c(C)c2)ccc1/N=C/C=O
InChIInChI=1S/C18H16N2O2/c1-13-11-15(3-5-17(13)19-7-9-21)16-4-6-18(14(2)12-16)20-8-10-22/h3-12H,1-2H3/b19-7+,20-8+
InChIKeyCDRJRCKTTCGJHA-OKXCLTPOSA-N
MW292.34 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde

2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde (PubChem CID 18683545) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde.

Molecular Properties

Compound Name2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde
PubChem CID18683545
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde
SMILESCc1cc(-c2ccc(/N=C/C=O)c(C)c2)ccc1/N=C/C=O
InChIInChI=1S/C18H16N2O2/c1-13-11-15(3-5-17(13)19-7-9-21)16-4-6-18(14(2)12-16)20-8-10-22/h3-12H,1-2H3/b19-7+,20-8+
InChIKeyCDRJRCKTTCGJHA-OKXCLTPOSA-N
XLogP3.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde?
The IUPAC name of 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde (CID 18683545) is 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde.
What is the SMILES notation for 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde?
The canonical SMILES for 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde is Cc1cc(-c2ccc(/N=C/C=O)c(C)c2)ccc1/N=C/C=O.
What is the InChIKey of 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde?
The InChIKey is CDRJRCKTTCGJHA-OKXCLTPOSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-11-15(3-5-17(13)19-7-9-21)16-4-6-18(14(2)12-16)20-8-10-22/h3-12H,1-2H3/b19-7+,20-8+.
What are the key properties of 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde?
2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde has a molecular weight of 292.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde is sourced from PubChem (CID 18683545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).