(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one

C22H18N2O — CID 101057733

IUPAC(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one
SMILESCc1ccc(N=C=Nc2ccccc2/C=C/C(=O)C2C=CC=C2)cc1
InChIInChI=1S/C22H18N2O/c1-17-10-13-20(14-11-17)23-16-24-21-9-5-4-6-18(21)12-15-22(25)19-7-2-3-8-19/h2-15,19H,1H3/b15-12+
InChIKeyYKVBVJJSITXTHI-NTCAYCPXSA-N
MW326.40 g/mol
LogP5.46
Rot. Bonds5

About (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one

(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one (PubChem CID 101057733) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one
PubChem CID101057733
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one
SMILESCc1ccc(N=C=Nc2ccccc2/C=C/C(=O)C2C=CC=C2)cc1
InChIInChI=1S/C22H18N2O/c1-17-10-13-20(14-11-17)23-16-24-21-9-5-4-6-18(21)12-15-22(25)19-7-2-3-8-19/h2-15,19H,1H3/b15-12+
InChIKeyYKVBVJJSITXTHI-NTCAYCPXSA-N
XLogP5.46
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
CID 73080445
3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid
CID 176544327
methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
CID 90028431
(E)-3-(2-chlorophenyl)-1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 12072432
N-(4-methylphenyl)-N'-[2-[(2R,3R)-3-phenyloxiran-2-yl]phenyl]methanediimine
CID 102278189
3-(2-isothiocyanatophenyl)prop-2-enamide
CID 169481771
ethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 169480338
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
1-cyclopenta-2,4-dien-1-yl-N-(4-methylphenyl)-1-phenylmethanimine
CID 15182209
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
cyclopenta-2,4-dien-1-yl-(4-methylphenyl)methanone
CID 15327731

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one (CID 101057733) is (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one is Cc1ccc(N=C=Nc2ccccc2/C=C/C(=O)C2C=CC=C2)cc1.
What is the InChIKey of (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one?
The InChIKey is YKVBVJJSITXTHI-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H18N2O/c1-17-10-13-20(14-11-17)23-16-24-21-9-5-4-6-18(21)12-15-22(25)19-7-2-3-8-19/h2-15,19H,1H3/b15-12+.
What are the key properties of (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one?
(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 101057733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).