1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone

C29H30O5 — CID 165158217

IUPAC1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
SMILESCCc1ccc(C(=O)COc2c(CO)ccc3c2C=CC(C)(C)O3)c(OCc2ccccc2)c1
InChIInChI=1S/C29H30O5/c1-4-20-10-12-23(27(16-20)32-18-21-8-6-5-7-9-21)25(31)19-33-28-22(17-30)11-13-26-24(28)14-15-29(2,3)34-26/h5-16,30H,4,17-19H2,1-3H3
InChIKeyPUAKFXMMIDFQNX-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.77
Rot. Bonds9

About 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone

1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone (PubChem CID 165158217) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
PubChem CID165158217
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
SMILESCCc1ccc(C(=O)COc2c(CO)ccc3c2C=CC(C)(C)O3)c(OCc2ccccc2)c1
InChIInChI=1S/C29H30O5/c1-4-20-10-12-23(27(16-20)32-18-21-8-6-5-7-9-21)25(31)19-33-28-22(17-30)11-13-26-24(28)14-15-29(2,3)34-26/h5-16,30H,4,17-19H2,1-3H3
InChIKeyPUAKFXMMIDFQNX-UHFFFAOYSA-N
XLogP5.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone with MolForge

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Related Compounds

1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
CID 155595897
[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
CID 139561631
3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
CID 150377710
6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
CID 122531327
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 122531286
1-(5-ethyl-4-methoxy-2-phenylmethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 58914630
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
1-(5-bromo-2-phenylmethoxyphenyl)-2-(3-ethylphenyl)ethanone
CID 161238238

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone?
The IUPAC name of 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone (CID 165158217) is 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone.
What is the SMILES notation for 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone?
The canonical SMILES for 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone is CCc1ccc(C(=O)COc2c(CO)ccc3c2C=CC(C)(C)O3)c(OCc2ccccc2)c1.
What is the InChIKey of 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone?
The InChIKey is PUAKFXMMIDFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-4-20-10-12-23(27(16-20)32-18-21-8-6-5-7-9-21)25(31)19-33-28-22(17-30)11-13-26-24(28)14-15-29(2,3)34-26/h5-16,30H,4,17-19H2,1-3H3.
What are the key properties of 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone?
1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone has a molecular weight of 458.55 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone is sourced from PubChem (CID 165158217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).