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

C32H27BrN4O4 — CID 43907124

IUPAC[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)cc1
InChIInChI=1S/C32H27BrN4O4/c1-37(2)27-16-14-22(15-17-27)19-29(35-30(38)24-9-4-3-5-10-24)31(39)36-34-21-23-8-6-13-28(18-23)41-32(40)25-11-7-12-26(33)20-25/h3-21H,1-2H3,(H,35,38)(H,36,39)/b29-19-,34-21+
InChIKeyZSZYCRSYYKHSJN-GPVZYABLSA-N
MW611.50 g/mol
LogP5.66
Rot. Bonds9

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

[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 43907124) has the molecular formula C32H27BrN4O4 and a molecular weight of 611.50 g/mol. Its IUPAC name is [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID43907124
Molecular FormulaC32H27BrN4O4
Molecular Weight611.50 g/mol
Exact Mass610.12
IUPAC Name[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)cc1
InChIInChI=1S/C32H27BrN4O4/c1-37(2)27-16-14-22(15-17-27)19-29(35-30(38)24-9-4-3-5-10-24)31(39)36-34-21-23-8-6-13-28(18-23)41-32(40)25-11-7-12-26(33)20-25/h3-21H,1-2H3,(H,35,38)(H,36,39)/b29-19-,34-21+
InChIKeyZSZYCRSYYKHSJN-GPVZYABLSA-N
XLogP5.66
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3337054
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 43907125
[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 7074013
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3943780
[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 129439917
[3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 171980808
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648606

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 43907124) is [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)cc1.
What is the InChIKey of [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is ZSZYCRSYYKHSJN-GPVZYABLSA-N. The full InChI is InChI=1S/C32H27BrN4O4/c1-37(2)27-16-14-22(15-17-27)19-29(35-30(38)24-9-4-3-5-10-24)31(39)36-34-21-23-8-6-13-28(18-23)41-32(40)25-11-7-12-26(33)20-25/h3-21H,1-2H3,(H,35,38)(H,36,39)/b29-19-,34-21+.
What are the key properties of [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 611.50 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 43907124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).