methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate

C27H22N2O3 — CID 23726954

IUPACmethyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(C)cc2)=C/C1=N\N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O3/c1-19-13-15-20(16-14-19)24-17-23(25(32-24)18-26(30)31-2)28-29-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18H,1-2H3/b25-18+,28-23+
InChIKeyPRKZDRSHQGFYGJ-OLLNYMPCSA-N
MW422.48 g/mol
LogP5.32
Rot. Bonds5

About methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate

methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate (PubChem CID 23726954) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate
PubChem CID23726954
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Namemethyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(C)cc2)=C/C1=N\N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O3/c1-19-13-15-20(16-14-19)24-17-23(25(32-24)18-26(30)31-2)28-29-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18H,1-2H3/b25-18+,28-23+
InChIKeyPRKZDRSHQGFYGJ-OLLNYMPCSA-N
XLogP5.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
CID 6369404
(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-bromophenyl)furan-2-one
CID 11201275
(2E)-5-(4-methylphenyl)-2-[(E)-phenacylidenehydrazinylidene]furan-3-one
CID 18526539
methyl (2Z)-2-[5-(4-ethoxyphenyl)-3-oxofuran-2-ylidene]acetate
CID 6509816
N-(benzhydrylideneamino)-2-(4-methylphenyl)-2-oxoacetamide
CID 134030110
methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 151197651
methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate
CID 6366581
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063
2-methoxy-N-[(4-methylphenyl)-phenylmethylidene]benzamide
CID 4674835

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate (CID 23726954) is methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate is COC(=O)/C=C1/OC(c2ccc(C)cc2)=C/C1=N\N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate?
The InChIKey is PRKZDRSHQGFYGJ-OLLNYMPCSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-19-13-15-20(16-14-19)24-17-23(25(32-24)18-26(30)31-2)28-29-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18H,1-2H3/b25-18+,28-23+.
What are the key properties of methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate?
methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate has a molecular weight of 422.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate is sourced from PubChem (CID 23726954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).