4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate

C20H18N3O5- — CID 6029436

IUPAC4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H19N3O5/c1-28-17-5-3-2-4-15(17)10-11-18(24)21-13-19(25)23-22-12-14-6-8-16(9-7-14)20(26)27/h2-12H,13H2,1H3,(H,21,24)(H,23,25)(H,26,27)/p-1/b11-10+,22-12-
InChIKeyJDIOBZHLEKJBOT-MDYPAZDSSA-M
MW380.38 g/mol
LogP0.34
Rot. Bonds8

About 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate

4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 6029436) has the molecular formula C20H18N3O5- and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID6029436
Molecular FormulaC20H18N3O5-
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H19N3O5/c1-28-17-5-3-2-4-15(17)10-11-18(24)21-13-19(25)23-22-12-14-6-8-16(9-7-14)20(26)27/h2-12H,13H2,1H3,(H,21,24)(H,23,25)(H,26,27)/p-1/b11-10+,22-12-
InChIKeyJDIOBZHLEKJBOT-MDYPAZDSSA-M
XLogP0.34
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 50.34
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'}

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Related Compounds

N-[2-(2-benzylidenehydrazinyl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3977459
4-[[[2-(3-phenylprop-2-enoylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178971
(Z)-N-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136714331
(E)-3-(2-methoxyphenyl)-N-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 46496007
(E)-3-(2-methoxyphenyl)-N-[2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 24792853
(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 136911340
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
4-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6895010
4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 2195688
4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 4178968
N-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 4311904

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate (CID 6029436) is 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate is COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C\c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is JDIOBZHLEKJBOT-MDYPAZDSSA-M. The full InChI is InChI=1S/C20H19N3O5/c1-28-17-5-3-2-4-15(17)10-11-18(24)21-13-19(25)23-22-12-14-6-8-16(9-7-14)20(26)27/h2-12H,13H2,1H3,(H,21,24)(H,23,25)(H,26,27)/p-1/b11-10+,22-12-.
What are the key properties of 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate?
4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 380.38 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6029436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).