[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C32H27N3O5 — CID 126226023

IUPAC[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C32H27N3O5/c1-22-8-6-11-25(18-22)31(37)34-27-13-7-12-26(20-27)32(38)35-33-21-24-14-16-28(29(19-24)39-2)40-30(36)17-15-23-9-4-3-5-10-23/h3-21H,1-2H3,(H,34,37)(H,35,38)/b17-15+,33-21?
InChIKeyVHTDYCXKTRRJFY-GGZKIVSASA-N
MW533.58 g/mol
LogP5.64
Rot. Bonds9

About [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126226023) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID126226023
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C32H27N3O5/c1-22-8-6-11-25(18-22)31(37)34-27-13-7-12-26(20-27)32(38)35-33-21-24-14-16-28(29(19-24)39-2)40-30(36)17-15-23-9-4-3-5-10-23/h3-21H,1-2H3,(H,34,37)(H,35,38)/b17-15+,33-21?
InChIKeyVHTDYCXKTRRJFY-GGZKIVSASA-N
XLogP5.64
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126231172
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126231895
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5106661
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225417
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
N-[3-[[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136794081
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 126227897
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126226023) is [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VHTDYCXKTRRJFY-GGZKIVSASA-N. The full InChI is InChI=1S/C32H27N3O5/c1-22-8-6-11-25(18-22)31(37)34-27-13-7-12-26(20-27)32(38)35-33-21-24-14-16-28(29(19-24)39-2)40-30(36)17-15-23-9-4-3-5-10-23/h3-21H,1-2H3,(H,34,37)(H,35,38)/b17-15+,33-21?.
What are the key properties of [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 533.58 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126226023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).