2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol

C34H36N4O4 — CID 175193523

IUPAC2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol
SMILESCC1(C)C(c2cccc(-c3nc4ccc(CNCCO)cc4o3)c2)=CC=CC1c1nc2ccc(CNCCO)cc2o1
InChIInChI=1S/C34H36N4O4/c1-34(2)26(7-4-8-27(34)33-38-29-12-10-23(18-31(29)42-33)21-36-14-16-40)24-5-3-6-25(19-24)32-37-28-11-9-22(17-30(28)41-32)20-35-13-15-39/h3-12,17-19,27,35-36,39-40H,13-16,20-21H2,1-2H3
InChIKeyCDTIPGDHFMJSRI-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.56
Rot. Bonds11

About 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol

2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol (PubChem CID 175193523) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol
PubChem CID175193523
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol
SMILESCC1(C)C(c2cccc(-c3nc4ccc(CNCCO)cc4o3)c2)=CC=CC1c1nc2ccc(CNCCO)cc2o1
InChIInChI=1S/C34H36N4O4/c1-34(2)26(7-4-8-27(34)33-38-29-12-10-23(18-31(29)42-33)21-36-14-16-40)24-5-3-6-25(19-24)32-37-28-11-9-22(17-30(28)41-32)20-35-13-15-39/h3-12,17-19,27,35-36,39-40H,13-16,20-21H2,1-2H3
InChIKeyCDTIPGDHFMJSRI-UHFFFAOYSA-N
XLogP5.56
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol?
The IUPAC name of 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol (CID 175193523) is 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol is CC1(C)C(c2cccc(-c3nc4ccc(CNCCO)cc4o3)c2)=CC=CC1c1nc2ccc(CNCCO)cc2o1.
What is the InChIKey of 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol?
The InChIKey is CDTIPGDHFMJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-34(2)26(7-4-8-27(34)33-38-29-12-10-23(18-31(29)42-33)21-36-14-16-40)24-5-3-6-25(19-24)32-37-28-11-9-22(17-30(28)41-32)20-35-13-15-39/h3-12,17-19,27,35-36,39-40H,13-16,20-21H2,1-2H3.
What are the key properties of 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol?
2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol has a molecular weight of 564.69 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[3-[6-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methylamino]ethanol is sourced from PubChem (CID 175193523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).