1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea

C29H42N2O8 — CID 23214254

IUPAC1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea
SMILESCCCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIInChI=1S/C29H42N2O8/c1-7-9-10-13-31(33)29(32)30-21-15-19(16-24(34-3)27(21)38-14-8-2)22-11-12-23(39-22)20-17-25(35-4)28(37-6)26(18-20)36-5/h15-18,22-23,33H,7-14H2,1-6H3,(H,30,32)
InChIKeyGJSQGLBQSRTUGY-UHFFFAOYSA-N
MW546.66 g/mol
LogP6.52
Rot. Bonds14

About 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea

1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea (PubChem CID 23214254) has the molecular formula C29H42N2O8 and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea.

Molecular Properties

Compound Name1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea
PubChem CID23214254
Molecular FormulaC29H42N2O8
Molecular Weight546.66 g/mol
Exact Mass546.29
IUPAC Name1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea
SMILESCCCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIInChI=1S/C29H42N2O8/c1-7-9-10-13-31(33)29(32)30-21-15-19(16-24(34-3)27(21)38-14-8-2)22-11-12-23(39-22)20-17-25(35-4)28(37-6)26(18-20)36-5/h15-18,22-23,33H,7-14H2,1-6H3,(H,30,32)
InChIKeyGJSQGLBQSRTUGY-UHFFFAOYSA-N
XLogP6.52
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea?
The IUPAC name of 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea (CID 23214254) is 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea.
What is the SMILES notation for 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea?
The canonical SMILES for 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea is CCCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC.
What is the InChIKey of 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea?
The InChIKey is GJSQGLBQSRTUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O8/c1-7-9-10-13-31(33)29(32)30-21-15-19(16-24(34-3)27(21)38-14-8-2)22-11-12-23(39-22)20-17-25(35-4)28(37-6)26(18-20)36-5/h15-18,22-23,33H,7-14H2,1-6H3,(H,30,32).
What are the key properties of 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea?
1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea has a molecular weight of 546.66 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-pentylurea is sourced from PubChem (CID 23214254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).