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

C27H25N3O5 — CID 5106661

IUPAC[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C27H25N3O5/c1-19-7-6-10-22(15-19)27(33)28-18-25(31)30-29-17-21-11-13-23(24(16-21)34-2)35-26(32)14-12-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyQQEKRWRTLKRMTO-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.50
Rot. Bonds9

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

[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 5106661) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID5106661
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C27H25N3O5/c1-19-7-6-10-22(15-19)27(33)28-18-25(31)30-29-17-21-11-13-23(24(16-21)34-2)35-26(32)14-12-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyQQEKRWRTLKRMTO-UHFFFAOYSA-N
XLogP3.50
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.50
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

[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 6243829
[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126226023
N-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135615922
N-[2-[2-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 3438139
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3870684
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4247681
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 5106661) is [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is COc1cc(C=NNC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is QQEKRWRTLKRMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-19-7-6-10-22(15-19)27(33)28-18-25(31)30-29-17-21-11-13-23(24(16-21)34-2)35-26(32)14-12-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3,(H,28,33)(H,30,31).
What are the key properties of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 471.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 5106661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).