1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione

C42H49IO7 — CID 161342425

IUPAC1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione
SMILESC1CCOC1.CC(=O)CC(=O)CCc1ccc(OCc2ccccc2)cc1.CC(=O)CC(C)=O.ICc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H20O3.C14H13IO.C5H8O2.C4H8O/c1-15(20)13-18(21)10-7-16-8-11-19(12-9-16)22-14-17-5-3-2-4-6-17;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-4(6)3-5(2)7;1-2-4-5-3-1/h2-6,8-9,11-12H,7,10,13-14H2,1H3;1-9H,10-11H2;3H2,1-2H3;1-4H2
InChIKeyVMVRYFKEGUTVSW-UHFFFAOYSA-N
MW792.75 g/mol
LogP9.30
Rot. Bonds14

About 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione

1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione (PubChem CID 161342425) has the molecular formula C42H49IO7 and a molecular weight of 792.75 g/mol. Its IUPAC name is 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione.

Molecular Properties

Compound Name1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione
PubChem CID161342425
Molecular FormulaC42H49IO7
Molecular Weight792.75 g/mol
Exact Mass792.25
IUPAC Name1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione
SMILESC1CCOC1.CC(=O)CC(=O)CCc1ccc(OCc2ccccc2)cc1.CC(=O)CC(C)=O.ICc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H20O3.C14H13IO.C5H8O2.C4H8O/c1-15(20)13-18(21)10-7-16-8-11-19(12-9-16)22-14-17-5-3-2-4-6-17;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-4(6)3-5(2)7;1-2-4-5-3-1/h2-6,8-9,11-12H,7,10,13-14H2,1H3;1-9H,10-11H2;3H2,1-2H3;1-4H2
InChIKeyVMVRYFKEGUTVSW-UHFFFAOYSA-N
XLogP9.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.75
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
1-bromo-4-phenylmethoxybenzene;oxolane
CID 175495084
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
oxane;3-phenylpropanoic acid
CID 175586375
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione?
The IUPAC name of 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione (CID 161342425) is 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione.
What is the SMILES notation for 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione?
The canonical SMILES for 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione is C1CCOC1.CC(=O)CC(=O)CCc1ccc(OCc2ccccc2)cc1.CC(=O)CC(C)=O.ICc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione?
The InChIKey is VMVRYFKEGUTVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C14H13IO.C5H8O2.C4H8O/c1-15(20)13-18(21)10-7-16-8-11-19(12-9-16)22-14-17-5-3-2-4-6-17;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-4(6)3-5(2)7;1-2-4-5-3-1/h2-6,8-9,11-12H,7,10,13-14H2,1H3;1-9H,10-11H2;3H2,1-2H3;1-4H2.
What are the key properties of 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione?
1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione has a molecular weight of 792.75 g/mol, XLogP of 9.30, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-phenylmethoxybenzene;oxolane;pentane-2,4-dione;6-(4-phenylmethoxyphenyl)hexane-2,4-dione is sourced from PubChem (CID 161342425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).