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

C30H40N2O8 — CID 173291342

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

1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea (PubChem CID 173291342) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea
• PubChem CID: 173291342
• Molecular Formula: C30H40N2O8
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea
• SMILES: C=CCN(O)C(=O)NC=CCc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
• InChI: InChI=1S/C30H40N2O8/c1-7-14-32(34)30(33)31-13-9-10-20-16-21(17-25(35-3)28(20)39-15-8-2)23-11-12-24(40-23)22-18-26(36-4)29(38-6)27(19-22)37-5/h7,9,13,16-19,23-24,34H,1,8,10-12,14-15H2,2-6H3,(H,31,33)
• InChIKey: XQTUIBHHAQUKGB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea?

The IUPAC name of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea (CID 173291342) is 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea.

What is the SMILES notation for 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea?

The canonical SMILES for 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea is C=CCN(O)C(=O)NC=CCc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC.

What is the InChIKey of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea?

The InChIKey is XQTUIBHHAQUKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O8/c1-7-14-32(34)30(33)31-13-9-10-20-16-21(17-25(35-3)28(20)39-15-8-2)23-11-12-24(40-23)22-18-26(36-4)29(38-6)27(19-22)37-5/h7,9,13,16-19,23-24,34H,1,8,10-12,14-15H2,2-6H3,(H,31,33).

What are the key properties of 1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea?

1-hydroxy-3-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea has a molecular weight of 556.66 g/mol, XLogP of 5.75, 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-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-enyl]-1-prop-2-enylurea is sourced from PubChem (CID 173291342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).