4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium

C32H41ClI2O8Y — CID 159498411

IUPAC4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium
SMILESCOC(CCCCl)OC.COC(CO)CCCOc1ccc2c(c1)CC(=O)C=C2.II.O=C1C=Cc2ccc(O)cc2C1.[Y]
InChIInChI=1S/C16H20O4.C10H8O2.C6H13ClO2.I2.Y/c1-19-16(11-17)3-2-8-20-15-7-5-12-4-6-14(18)9-13(12)10-15;11-9-3-1-7-2-4-10(12)6-8(7)5-9;1-8-6(9-2)4-3-5-7;1-2;/h4-7,10,16-17H,2-3,8-9,11H2,1H3;1-5,11H,6H2;6H,3-5H2,1-2H3;;
InChIKeyLZBNHYINMNQUJV-UHFFFAOYSA-N
MW931.84 g/mol
LogP6.92
Rot. Bonds12

About 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium

4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium (PubChem CID 159498411) has the molecular formula C32H41ClI2O8Y and a molecular weight of 931.84 g/mol. Its IUPAC name is 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium.

Molecular Properties

Compound Name4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium
PubChem CID159498411
Molecular FormulaC32H41ClI2O8Y
Molecular Weight931.84 g/mol
Exact Mass930.96
IUPAC Name4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium
SMILESCOC(CCCCl)OC.COC(CO)CCCOc1ccc2c(c1)CC(=O)C=C2.II.O=C1C=Cc2ccc(O)cc2C1.[Y]
InChIInChI=1S/C16H20O4.C10H8O2.C6H13ClO2.I2.Y/c1-19-16(11-17)3-2-8-20-15-7-5-12-4-6-14(18)9-13(12)10-15;11-9-3-1-7-2-4-10(12)6-8(7)5-9;1-8-6(9-2)4-3-5-7;1-2;/h4-7,10,16-17H,2-3,8-9,11H2,1H3;1-5,11H,6H2;6H,3-5H2,1-2H3;;
InChIKeyLZBNHYINMNQUJV-UHFFFAOYSA-N
XLogP6.92
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.84
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4-dimethoxybutoxy)-2-methylidene-1H-naphthalene
CID 161236557
7-(4,4-dimethoxybutoxy)-1H-naphthalen-2-one;iodoform;iodomethane;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal;vanadium;hydrate;hydrochloride
CID 158920174
7-(4-hydroxybutoxy)-1H-naphthalen-2-one;4-[(7-oxo-8H-naphthalen-2-yl)oxy]butanal
CID 160655191
6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol
CID 161289374
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
CID 158200688
azane;8-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyloxy)octan-1-ol
CID 175067623
5-(6-chlorohexoxy)-2,3-dihydro-1H-indene
CID 63499663
1-(5,5-dimethoxypentoxy)-3-hexoxybenzene
CID 68744497
2-ethyl-5-(4-methoxybutoxy)phenol
CID 135193551
7-(5-hydroxypentoxy)naphthalen-2-ol
CID 62229734
2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine
CID 162242212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium?
The IUPAC name of 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium (CID 159498411) is 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium.
What is the SMILES notation for 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium?
The canonical SMILES for 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium is COC(CCCCl)OC.COC(CO)CCCOc1ccc2c(c1)CC(=O)C=C2.II.O=C1C=Cc2ccc(O)cc2C1.[Y].
What is the InChIKey of 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium?
The InChIKey is LZBNHYINMNQUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C10H8O2.C6H13ClO2.I2.Y/c1-19-16(11-17)3-2-8-20-15-7-5-12-4-6-14(18)9-13(12)10-15;11-9-3-1-7-2-4-10(12)6-8(7)5-9;1-8-6(9-2)4-3-5-7;1-2;/h4-7,10,16-17H,2-3,8-9,11H2,1H3;1-5,11H,6H2;6H,3-5H2,1-2H3;;.
What are the key properties of 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium?
4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium has a molecular weight of 931.84 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dimethoxybutane;7-(5-hydroxy-4-methoxypentoxy)-1H-naphthalen-2-one;7-hydroxy-1H-naphthalen-2-one;molecular iodine;yttrium is sourced from PubChem (CID 159498411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).