1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene

C18H18ClIO — CID 114773096

IUPAC1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene
SMILESClc1ccc(C(CI)OC2CCCc3ccccc32)cc1
InChIInChI=1S/C18H18ClIO/c19-15-10-8-14(9-11-15)18(12-20)21-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2
InChIKeyBRUABXTZKMPNEO-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.91
Rot. Bonds4

About 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene

1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene (PubChem CID 114773096) has the molecular formula C18H18ClIO and a molecular weight of 412.70 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene
PubChem CID114773096
Molecular FormulaC18H18ClIO
Molecular Weight412.70 g/mol
Exact Mass412.01
IUPAC Name1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene
SMILESClc1ccc(C(CI)OC2CCCc3ccccc32)cc1
InChIInChI=1S/C18H18ClIO/c19-15-10-8-14(9-11-15)18(12-20)21-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2
InChIKeyBRUABXTZKMPNEO-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773972
1-(2-chloroethoxy)-1,2,3,4-tetrahydronaphthalene
CID 43135615
3,3,3-trifluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-1-amine
CID 43752930
5-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)aniline
CID 62100757
1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene
CID 165494505
2,4-dichloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-1,3,5-triazine
CID 62859248
[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7907512
1-(iodomethyl)-1,2,3,4-tetrahydronaphthalene
CID 2763030
5-chloro-3-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyridine
CID 79727300
N-(1,2,3,4-tetrahydronaphthalen-1-yloxy)methanimine
CID 174418938
2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-1-ol
CID 64803202
3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)butane-1-sulfonyl chloride
CID 65013134

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene (CID 114773096) is 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene is Clc1ccc(C(CI)OC2CCCc3ccccc32)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BRUABXTZKMPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIO/c19-15-10-8-14(9-11-15)18(12-20)21-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2.
What are the key properties of 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene?
1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 412.70 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2-iodoethoxy]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 114773096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).