1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea

C35H42F2N4O4S — CID 10484411

IUPAC1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C35H42F2N4O4S/c1-4-5-6-7-8-19-41(35(42)38-31-18-13-27(36)24-30(31)37)20-21-45-22-23-46-34-39-32(25-9-14-28(43-2)15-10-25)33(40-34)26-11-16-29(44-3)17-12-26/h9-18,24H,4-8,19-23H2,1-3H3,(H,38,42)(H,39,40)
InChIKeyPMYXKCLOPWTADB-UHFFFAOYSA-N
MW652.81 g/mol
LogP8.65
Rot. Bonds18

About 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea

1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 10484411) has the molecular formula C35H42F2N4O4S and a molecular weight of 652.81 g/mol. Its IUPAC name is 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

Compound Name1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
PubChem CID10484411
Molecular FormulaC35H42F2N4O4S
Molecular Weight652.81 g/mol
Exact Mass652.29
IUPAC Name1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C35H42F2N4O4S/c1-4-5-6-7-8-19-41(35(42)38-31-18-13-27(36)24-30(31)37)20-21-45-22-23-46-34-39-32(25-9-14-28(43-2)15-10-25)33(40-34)26-11-16-29(44-3)17-12-26/h9-18,24H,4-8,19-23H2,1-3H3,(H,38,42)(H,39,40)
InChIKeyPMYXKCLOPWTADB-UHFFFAOYSA-N
XLogP8.65
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The IUPAC name of 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea (CID 10484411) is 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea.
What is the SMILES notation for 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The canonical SMILES for 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(CCOCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The InChIKey is PMYXKCLOPWTADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O4S/c1-4-5-6-7-8-19-41(35(42)38-31-18-13-27(36)24-30(31)37)20-21-45-22-23-46-34-39-32(25-9-14-28(43-2)15-10-25)33(40-34)26-11-16-29(44-3)17-12-26/h9-18,24H,4-8,19-23H2,1-3H3,(H,38,42)(H,39,40).
What are the key properties of 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 652.81 g/mol, XLogP of 8.65, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethoxy]ethyl]-3-(2,4-difluorophenyl)-1-heptylurea is sourced from PubChem (CID 10484411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).