4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

C30H32N2O4 — CID 10311070

IUPAC4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C30H32N2O4/c1-36-30-14-12-26(18-27(30)22-5-3-2-4-6-22)32-25-10-7-21(8-11-25)15-16-31-19-29(35)23-9-13-28(34)24(17-23)20-33/h2-14,17-18,29,31-35H,15-16,19-20H2,1H3
InChIKeyCJOMMFVMZGNTNI-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.17
Rot. Bonds11

About 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 10311070) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID10311070
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C30H32N2O4/c1-36-30-14-12-26(18-27(30)22-5-3-2-4-6-22)32-25-10-7-21(8-11-25)15-16-31-19-29(35)23-9-13-28(34)24(17-23)20-33/h2-14,17-18,29,31-35H,15-16,19-20H2,1H3
InChIKeyCJOMMFVMZGNTNI-UHFFFAOYSA-N
XLogP5.17
TPSA93.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.17
H-Bond Donors ≤ 55
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 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (CID 10311070) is 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is CJOMMFVMZGNTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-36-30-14-12-26(18-27(30)22-5-3-2-4-6-22)32-25-10-7-21(8-11-25)15-16-31-19-29(35)23-9-13-28(34)24(17-23)20-33/h2-14,17-18,29,31-35H,15-16,19-20H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 484.60 g/mol, XLogP of 5.17, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 10311070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).