[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C32H27N5O6 — CID 129439917

IUPAC[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C32H27N5O6/c1-36(2)26-14-8-22(9-15-26)20-29(34-30(38)24-6-4-3-5-7-24)31(39)35-33-21-23-10-18-28(19-11-23)43-32(40)25-12-16-27(17-13-25)37(41)42/h3-21H,1-2H3,(H,34,38)(H,35,39)/b29-20-,33-21?
InChIKeyPKNYGQVBGZRWAY-GRXQNKSOSA-N
MW577.60 g/mol
LogP4.80
Rot. Bonds10

About [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 129439917) has the molecular formula C32H27N5O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID129439917
Molecular FormulaC32H27N5O6
Molecular Weight577.60 g/mol
Exact Mass577.20
IUPAC Name[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C32H27N5O6/c1-36(2)26-14-8-22(9-15-26)20-29(34-30(38)24-6-4-3-5-7-24)31(39)35-33-21-23-10-18-28(19-11-23)43-32(40)25-12-16-27(17-13-25)37(41)42/h3-21H,1-2H3,(H,34,38)(H,35,39)/b29-20-,33-21?
InChIKeyPKNYGQVBGZRWAY-GRXQNKSOSA-N
XLogP4.80
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate with MolForge

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Related Compounds

[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 7074013
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 43907125
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4531779
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 30491254
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6322264
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649

Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 129439917) is [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is PKNYGQVBGZRWAY-GRXQNKSOSA-N. The full InChI is InChI=1S/C32H27N5O6/c1-36(2)26-14-8-22(9-15-26)20-29(34-30(38)24-6-4-3-5-7-24)31(39)35-33-21-23-10-18-28(19-11-23)43-32(40)25-12-16-27(17-13-25)37(41)42/h3-21H,1-2H3,(H,34,38)(H,35,39)/b29-20-,33-21?.
What are the key properties of [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 577.60 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 129439917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).