4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol

C33H33BrN2O5 — CID 164988135

IUPAC4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
SMILESCOc1ccc(Br)cc1.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.Nc1ccc(O)cc1
InChIInChI=1S/C20H19NO3.C7H7BrO.C6H7NO/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h3-14,22H,1-2H3;2-5H,1H3;1-4,8H,7H2
InChIKeyGLQMEAWRWXFJKY-UHFFFAOYSA-N
MW617.54 g/mol
LogP8.31
Rot. Bonds6

About 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol

4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (PubChem CID 164988135) has the molecular formula C33H33BrN2O5 and a molecular weight of 617.54 g/mol. Its IUPAC name is 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.

Molecular Properties

Compound Name4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
PubChem CID164988135
Molecular FormulaC33H33BrN2O5
Molecular Weight617.54 g/mol
Exact Mass616.16
IUPAC Name4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
SMILESCOc1ccc(Br)cc1.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.Nc1ccc(O)cc1
InChIInChI=1S/C20H19NO3.C7H7BrO.C6H7NO/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h3-14,22H,1-2H3;2-5H,1H3;1-4,8H,7H2
InChIKeyGLQMEAWRWXFJKY-UHFFFAOYSA-N
XLogP8.31
TPSA97.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The IUPAC name of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (CID 164988135) is 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.
What is the SMILES notation for 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The canonical SMILES for 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is COc1ccc(Br)cc1.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The InChIKey is GLQMEAWRWXFJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C7H7BrO.C6H7NO/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5/h3-14,22H,1-2H3;2-5H,1H3;1-4,8H,7H2.
What are the key properties of 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol has a molecular weight of 617.54 g/mol, XLogP of 8.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;1-bromo-4-methoxybenzene;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is sourced from PubChem (CID 164988135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).