[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C27H18N4O7 — CID 126224631

IUPAC[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1cccc2ccccc12
InChIInChI=1S/C27H18N4O7/c32-26(14-11-18-5-3-8-21(15-18)30(34)35)38-25-13-12-22(31(36)37)16-20(25)17-28-29-27(33)24-10-4-7-19-6-1-2-9-23(19)24/h1-17H,(H,29,33)/b14-11+,28-17+
InChIKeyFGPHIWNBYWSYGE-XKUSBHSNSA-N
MW510.46 g/mol
LogP5.04
Rot. Bonds8

About [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126224631) has the molecular formula C27H18N4O7 and a molecular weight of 510.46 g/mol. Its IUPAC name is [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126224631
Molecular FormulaC27H18N4O7
Molecular Weight510.46 g/mol
Exact Mass510.12
IUPAC Name[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1cccc2ccccc12
InChIInChI=1S/C27H18N4O7/c32-26(14-11-18-5-3-8-21(15-18)30(34)35)38-25-13-12-22(31(36)37)16-20(25)17-28-29-27(33)24-10-4-7-19-6-1-2-9-23(19)24/h1-17H,(H,29,33)/b14-11+,28-17+
InChIKeyFGPHIWNBYWSYGE-XKUSBHSNSA-N
XLogP5.04
TPSA154.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 135830603
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126228426
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126225272
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
CID 3388601
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126224631) is [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1cccc2ccccc12.
What is the InChIKey of [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is FGPHIWNBYWSYGE-XKUSBHSNSA-N. The full InChI is InChI=1S/C27H18N4O7/c32-26(14-11-18-5-3-8-21(15-18)30(34)35)38-25-13-12-22(31(36)37)16-20(25)17-28-29-27(33)24-10-4-7-19-6-1-2-9-23(19)24/h1-17H,(H,29,33)/b14-11+,28-17+.
What are the key properties of [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 510.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126224631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).