N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H26BrN3O4 — CID 46501237

IUPACN-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccccc2OCc2cccc(Br)c2)cc1
InChIInChI=1S/C31H26BrN3O4/c1-38-27-16-14-22(15-17-27)19-28(34-30(36)24-9-3-2-4-10-24)31(37)35-33-20-25-11-5-6-13-29(25)39-21-23-8-7-12-26(32)18-23/h2-20H,21H2,1H3,(H,34,36)(H,35,37)/b28-19-,33-20-
InChIKeyAYHVEDRVWRPORI-TUVGLCNXSA-N
MW584.47 g/mol
LogP5.96
Rot. Bonds10

About N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46501237) has the molecular formula C31H26BrN3O4 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46501237
Molecular FormulaC31H26BrN3O4
Molecular Weight584.47 g/mol
Exact Mass583.11
IUPAC NameN-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccccc2OCc2cccc(Br)c2)cc1
InChIInChI=1S/C31H26BrN3O4/c1-38-27-16-14-22(15-17-27)19-28(34-30(36)24-9-3-2-4-10-24)31(37)35-33-20-25-11-5-6-13-29(25)39-21-23-8-7-12-26(32)18-23/h2-20H,21H2,1H3,(H,34,36)(H,35,37)/b28-19-,33-20-
InChIKeyAYHVEDRVWRPORI-TUVGLCNXSA-N
XLogP5.96
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 55.96
H-Bond Donors ≤ 52
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

N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
5-bromo-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5213749
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
2-[2-[[[(Z)-2-benzamido-3-phenylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenoxy]acetate
CID 2255292
N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135910003
N'-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51060784
4-[(3-bromophenyl)methoxy]-N-[(2-bromophenyl)methylideneamino]-3-methoxybenzamide
CID 3400456
N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129439037
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46501237) is N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccccc2OCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AYHVEDRVWRPORI-TUVGLCNXSA-N. The full InChI is InChI=1S/C31H26BrN3O4/c1-38-27-16-14-22(15-17-27)19-28(34-30(36)24-9-3-2-4-10-24)31(37)35-33-20-25-11-5-6-13-29(25)39-21-23-8-7-12-26(32)18-23/h2-20H,21H2,1H3,(H,34,36)(H,35,37)/b28-19-,33-20-.
What are the key properties of N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 584.47 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2Z)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46501237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).