1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea

C31H28F2N4O5 — CID 51342273

IUPAC1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N\NC(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C31H28F2N4O5/c1-39-29-15-23(7-13-27(29)41-19-21-3-9-25(32)10-4-21)17-34-36-31(38)37-35-18-24-8-14-28(30(16-24)40-2)42-20-22-5-11-26(33)12-6-22/h3-18H,19-20H2,1-2H3,(H2,36,37,38)/b34-17-,35-18+
InChIKeyIPCXHSAJXCEMQB-MGDMGSQXSA-N
MW574.58 g/mol
LogP5.81
Rot. Bonds12

About 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea

1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea (PubChem CID 51342273) has the molecular formula C31H28F2N4O5 and a molecular weight of 574.58 g/mol. Its IUPAC name is 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
PubChem CID51342273
Molecular FormulaC31H28F2N4O5
Molecular Weight574.58 g/mol
Exact Mass574.20
IUPAC Name1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N\NC(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C31H28F2N4O5/c1-39-29-15-23(7-13-27(29)41-19-21-3-9-25(32)10-4-21)17-34-36-31(38)37-35-18-24-8-14-28(30(16-24)40-2)42-20-22-5-11-26(33)12-6-22/h3-18H,19-20H2,1-2H3,(H2,36,37,38)/b34-17-,35-18+
InChIKeyIPCXHSAJXCEMQB-MGDMGSQXSA-N
XLogP5.81
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea with MolForge

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Related Compounds

methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501
N-(4-fluorophenyl)-N'-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 4171163
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 96885111
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The IUPAC name of 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea (CID 51342273) is 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea is COc1cc(/C=N\NC(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The InChIKey is IPCXHSAJXCEMQB-MGDMGSQXSA-N. The full InChI is InChI=1S/C31H28F2N4O5/c1-39-29-15-23(7-13-27(29)41-19-21-3-9-25(32)10-4-21)17-34-36-31(38)37-35-18-24-8-14-28(30(16-24)40-2)42-20-22-5-11-26(33)12-6-22/h3-18H,19-20H2,1-2H3,(H2,36,37,38)/b34-17-,35-18+.
What are the key properties of 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea has a molecular weight of 574.58 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 51342273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).