1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea

C25H25ClN4O2 — CID 122592465

IUPAC1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea
SMILESC=C/C=C(CCOc1ccccc1-c1cnc[nH]1)\C(Cl)=C/CNC(=O)Nc1ccccc1
InChIInChI=1S/C25H25ClN4O2/c1-2-8-19(22(26)13-15-28-25(31)30-20-9-4-3-5-10-20)14-16-32-24-12-7-6-11-21(24)23-17-27-18-29-23/h2-13,17-18H,1,14-16H2,(H,27,29)(H2,28,30,31)/b19-8-,22-13+
InChIKeyODYVDSNRXIINCQ-QBAWZIBUSA-N
MW448.95 g/mol
LogP5.90
Rot. Bonds10

About 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea

1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea (PubChem CID 122592465) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea
PubChem CID122592465
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea
SMILESC=C/C=C(CCOc1ccccc1-c1cnc[nH]1)\C(Cl)=C/CNC(=O)Nc1ccccc1
InChIInChI=1S/C25H25ClN4O2/c1-2-8-19(22(26)13-15-28-25(31)30-20-9-4-3-5-10-20)14-16-32-24-12-7-6-11-21(24)23-17-27-18-29-23/h2-13,17-18H,1,14-16H2,(H,27,29)(H2,28,30,31)/b19-8-,22-13+
InChIKeyODYVDSNRXIINCQ-QBAWZIBUSA-N
XLogP5.90
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
CID 52934164
2-[2-(1H-imidazol-5-yl)phenoxy]acetaldehyde
CID 143884984
N-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]pyrimidin-2-amine
CID 67222889
5-[2-(2-pyrrol-1-ylethoxy)phenyl]-1H-imidazole
CID 58294140
5-[2-(2-thiophen-2-ylethoxy)phenyl]-1H-imidazole
CID 52933204
N-[[4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]phenyl]methyl]acetamide
CID 58294111
1-hydroxy-3-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-1-(oxan-4-yl)urea
CID 86673016
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-(6-phenoxy-3-pyridinyl)-3-prop-2-enylurea
CID 42878418
1-[2-(2-fluorophenoxy)ethyl]-3-phenylurea
CID 43010864
N-[3-fluoro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide
CID 52934396

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea?
The IUPAC name of 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea (CID 122592465) is 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea.
What is the SMILES notation for 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea?
The canonical SMILES for 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea is C=C/C=C(CCOc1ccccc1-c1cnc[nH]1)\C(Cl)=C/CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea?
The InChIKey is ODYVDSNRXIINCQ-QBAWZIBUSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-2-8-19(22(26)13-15-28-25(31)30-20-9-4-3-5-10-20)14-16-32-24-12-7-6-11-21(24)23-17-27-18-29-23/h2-13,17-18H,1,14-16H2,(H,27,29)(H2,28,30,31)/b19-8-,22-13+.
What are the key properties of 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea?
1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea has a molecular weight of 448.95 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-3-chloro-4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]hepta-2,4,6-trienyl]-3-phenylurea is sourced from PubChem (CID 122592465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).