1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea

C30H42N4O6S — CID 10054077

IUPAC1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2nc(SCCCOCCN(CCOCCO)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H42N4O6S/c1-22(2)31-30(36)34(15-19-40-20-16-35)14-18-39-17-5-21-41-29-32-27(23-6-10-25(37-3)11-7-23)28(33-29)24-8-12-26(38-4)13-9-24/h6-13,22,35H,5,14-21H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyCBGAKXALIFHFDJ-UHFFFAOYSA-N
MW586.76 g/mol
LogP4.69
Rot. Bonds18

About 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea

1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea (PubChem CID 10054077) has the molecular formula C30H42N4O6S and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea
PubChem CID10054077
Molecular FormulaC30H42N4O6S
Molecular Weight586.76 g/mol
Exact Mass586.28
IUPAC Name1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2nc(SCCCOCCN(CCOCCO)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H42N4O6S/c1-22(2)31-30(36)34(15-19-40-20-16-35)14-18-39-17-5-21-41-29-32-27(23-6-10-25(37-3)11-7-23)28(33-29)24-8-12-26(38-4)13-9-24/h6-13,22,35H,5,14-21H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyCBGAKXALIFHFDJ-UHFFFAOYSA-N
XLogP4.69
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea (CID 10054077) is 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea is COc1ccc(-c2nc(SCCCOCCN(CCOCCO)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea?
The InChIKey is CBGAKXALIFHFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6S/c1-22(2)31-30(36)34(15-19-40-20-16-35)14-18-39-17-5-21-41-29-32-27(23-6-10-25(37-3)11-7-23)28(33-29)24-8-12-26(38-4)13-9-24/h6-13,22,35H,5,14-21H2,1-4H3,(H,31,36)(H,32,33).
What are the key properties of 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea?
1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea has a molecular weight of 586.76 g/mol, XLogP of 4.69, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propoxy]ethyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 10054077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).