2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol

C18H18Cl2INO2 — CID 143944715

IUPAC2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol
SMILESOC(O)CN(I)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H18Cl2INO2/c19-15-7-5-11(9-16(15)20)12-6-8-17(22(21)10-18(23)24)14-4-2-1-3-13(12)14/h1-5,7,9,12,17-18,23-24H,6,8,10H2/t12-,17-/m0/s1
InChIKeyGLFLMINCGRFISY-SJCJKPOMSA-N
MW478.16 g/mol
LogP4.92
Rot. Bonds4

About 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol

2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol (PubChem CID 143944715) has the molecular formula C18H18Cl2INO2 and a molecular weight of 478.16 g/mol. Its IUPAC name is 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol
PubChem CID143944715
Molecular FormulaC18H18Cl2INO2
Molecular Weight478.16 g/mol
Exact Mass476.98
IUPAC Name2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol
SMILESOC(O)CN(I)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H18Cl2INO2/c19-15-7-5-11(9-16(15)20)12-6-8-17(22(21)10-18(23)24)14-4-2-1-3-13(12)14/h1-5,7,9,12,17-18,23-24H,6,8,10H2/t12-,17-/m0/s1
InChIKeyGLFLMINCGRFISY-SJCJKPOMSA-N
XLogP4.92
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.16
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol?
The IUPAC name of 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol (CID 143944715) is 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol.
What is the SMILES notation for 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol?
The canonical SMILES for 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol is OC(O)CN(I)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol?
The InChIKey is GLFLMINCGRFISY-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H18Cl2INO2/c19-15-7-5-11(9-16(15)20)12-6-8-17(22(21)10-18(23)24)14-4-2-1-3-13(12)14/h1-5,7,9,12,17-18,23-24H,6,8,10H2/t12-,17-/m0/s1.
What are the key properties of 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol?
2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol has a molecular weight of 478.16 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-iodoamino]ethane-1,1-diol is sourced from PubChem (CID 143944715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).