(6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone

C18H20INO3 — CID 118358562

IUPAC(6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone
SMILESCCCCOc1ccc2c(c1)CCC(C(=O)c1ncc(I)o1)C2
InChIInChI=1S/C18H20INO3/c1-2-3-8-22-15-7-6-12-9-14(5-4-13(12)10-15)17(21)18-20-11-16(19)23-18/h6-7,10-11,14H,2-5,8-9H2,1H3
InChIKeyRLHBXKLFIGKRRA-UHFFFAOYSA-N
MW425.27 g/mol
LogP4.45
Rot. Bonds6

About (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone

(6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone (PubChem CID 118358562) has the molecular formula C18H20INO3 and a molecular weight of 425.27 g/mol. Its IUPAC name is (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name(6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone
PubChem CID118358562
Molecular FormulaC18H20INO3
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Name(6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone
SMILESCCCCOc1ccc2c(c1)CCC(C(=O)c1ncc(I)o1)C2
InChIInChI=1S/C18H20INO3/c1-2-3-8-22-15-7-6-12-9-14(5-4-13(12)10-15)17(21)18-20-11-16(19)23-18/h6-7,10-11,14H,2-5,8-9H2,1H3
InChIKeyRLHBXKLFIGKRRA-UHFFFAOYSA-N
XLogP4.45
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl) 6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 19069952
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
6-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070005
(4-prop-2-enoylphenyl) 6-propoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 59695922
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
[5-(6-methyl-2-pyridinyl)-1,3-oxazol-2-yl]-(6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 123370863
ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 66821777
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229
methyl 6-[2-[(2R)-6-phenyl-1,2,3,4-tetrahydronaphthalene-2-carbonyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
CID 52951826
(2S)-2-amino-2-[(2R)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-ol
CID 71030338
2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
CID 24877337
(2S)-N-ethyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 129390519

Frequently Asked Questions

What is the IUPAC name of (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone?
The IUPAC name of (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone (CID 118358562) is (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone.
What is the SMILES notation for (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone?
The canonical SMILES for (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone is CCCCOc1ccc2c(c1)CCC(C(=O)c1ncc(I)o1)C2.
What is the InChIKey of (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone?
The InChIKey is RLHBXKLFIGKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO3/c1-2-3-8-22-15-7-6-12-9-14(5-4-13(12)10-15)17(21)18-20-11-16(19)23-18/h6-7,10-11,14H,2-5,8-9H2,1H3.
What are the key properties of (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone?
(6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone has a molecular weight of 425.27 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-(5-iodo-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 118358562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).