4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol

C25H28BrN2O4P — CID 71530842

IUPAC4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol
SMILESCCOP(=O)(OCC)C(Nc1ccc(O)cc1)c1ccc2c(c1)c1cc(Br)ccc1n2CC
InChIInChI=1S/C25H28BrN2O4P/c1-4-28-23-13-7-17(15-21(23)22-16-18(26)8-14-24(22)28)25(33(30,31-5-2)32-6-3)27-19-9-11-20(29)12-10-19/h7-16,25,27,29H,4-6H2,1-3H3
InChIKeyLOGMHFBHYDJYCM-UHFFFAOYSA-N
MW531.39 g/mol
LogP7.66
Rot. Bonds9

About 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol

4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol (PubChem CID 71530842) has the molecular formula C25H28BrN2O4P and a molecular weight of 531.39 g/mol. Its IUPAC name is 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol.

Molecular Properties

Compound Name4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol
PubChem CID71530842
Molecular FormulaC25H28BrN2O4P
Molecular Weight531.39 g/mol
Exact Mass530.10
IUPAC Name4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol
SMILESCCOP(=O)(OCC)C(Nc1ccc(O)cc1)c1ccc2c(c1)c1cc(Br)ccc1n2CC
InChIInChI=1S/C25H28BrN2O4P/c1-4-28-23-13-7-17(15-21(23)22-16-18(26)8-14-24(22)28)25(33(30,31-5-2)32-6-3)27-19-9-11-20(29)12-10-19/h7-16,25,27,29H,4-6H2,1-3H3
InChIKeyLOGMHFBHYDJYCM-UHFFFAOYSA-N
XLogP7.66
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]-4-propan-2-ylaniline
CID 71607939
4-[(R)-(4-chloroanilino)-diethoxyphosphorylmethyl]phenol;N,N-dimethylformamide
CID 139086862
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
2-[diethoxyphosphoryl-[(9-ethylcarbazol-3-yl)amino]methyl]-5-(diethylamino)phenol
CID 56934910
ethyl 4-[[diethoxyphosphoryl-(2,4-dihydroxyphenyl)methyl]amino]benzoate
CID 21210882
4-[(4-chloroanilino)-dimethoxyphosphorylmethyl]phenol
CID 46939615
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
3-bromo-N-[1-(9-ethylcarbazol-3-yl)ethyl]benzamide
CID 3260745
N-[(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-chloroaniline
CID 4299844
3-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-phenylbenzenesulfonamide
CID 176509176

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol?
The IUPAC name of 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol (CID 71530842) is 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol.
What is the SMILES notation for 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol?
The canonical SMILES for 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol is CCOP(=O)(OCC)C(Nc1ccc(O)cc1)c1ccc2c(c1)c1cc(Br)ccc1n2CC.
What is the InChIKey of 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol?
The InChIKey is LOGMHFBHYDJYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN2O4P/c1-4-28-23-13-7-17(15-21(23)22-16-18(26)8-14-24(22)28)25(33(30,31-5-2)32-6-3)27-19-9-11-20(29)12-10-19/h7-16,25,27,29H,4-6H2,1-3H3.
What are the key properties of 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol?
4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol has a molecular weight of 531.39 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-9-ethylcarbazol-3-yl)-diethoxyphosphorylmethyl]amino]phenol is sourced from PubChem (CID 71530842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).