N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C28H22N4O8 — CID 126320693

IUPACN-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C28H22N4O8/c1-38-27-15-21(9-13-26(27)39-18-20-5-3-2-4-6-20)28(33)30-29-17-19-7-11-23(12-8-19)40-25-14-10-22(31(34)35)16-24(25)32(36)37/h2-17H,18H2,1H3,(H,30,33)/b29-17+
InChIKeyRVJMTSMXRIZIRP-STBIYBPSSA-N
MW542.50 g/mol
LogP5.65
Rot. Bonds11

About N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126320693) has the molecular formula C28H22N4O8 and a molecular weight of 542.50 g/mol. Its IUPAC name is N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126320693
Molecular FormulaC28H22N4O8
Molecular Weight542.50 g/mol
Exact Mass542.14
IUPAC NameN-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C28H22N4O8/c1-38-27-15-21(9-13-26(27)39-18-20-5-3-2-4-6-20)28(33)30-29-17-19-7-11-23(12-8-19)40-25-14-10-22(31(34)35)16-24(25)32(36)37/h2-17H,18H2,1H3,(H,30,33)/b29-17+
InChIKeyRVJMTSMXRIZIRP-STBIYBPSSA-N
XLogP5.65
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317827
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657832
N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657887
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 4595185
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126320693) is N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is RVJMTSMXRIZIRP-STBIYBPSSA-N. The full InChI is InChI=1S/C28H22N4O8/c1-38-27-15-21(9-13-26(27)39-18-20-5-3-2-4-6-20)28(33)30-29-17-19-7-11-23(12-8-19)40-25-14-10-22(31(34)35)16-24(25)32(36)37/h2-17H,18H2,1H3,(H,30,33)/b29-17+.
What are the key properties of N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 542.50 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126320693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).