1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone

C30H32O7 — CID 155595897

IUPAC1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
SMILESCCOc1ccc(C(=O)COc2c3c(cc(OC)c2CO)OC(C)(C)C=C3)c(OCc2ccccc2)c1
InChIInChI=1S/C30H32O7/c1-5-34-21-11-12-22(27(15-21)35-18-20-9-7-6-8-10-20)25(32)19-36-29-23-13-14-30(2,3)37-28(23)16-26(33-4)24(29)17-31/h6-16,31H,5,17-19H2,1-4H3
InChIKeyHTBMBPKTMKLADY-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.61
Rot. Bonds11

About 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone

1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone (PubChem CID 155595897) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
PubChem CID155595897
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
SMILESCCOc1ccc(C(=O)COc2c3c(cc(OC)c2CO)OC(C)(C)C=C3)c(OCc2ccccc2)c1
InChIInChI=1S/C30H32O7/c1-5-34-21-11-12-22(27(15-21)35-18-20-9-7-6-8-10-20)25(32)19-36-29-23-13-14-30(2,3)37-28(23)16-26(33-4)24(29)17-31/h6-16,31H,5,17-19H2,1-4H3
InChIKeyHTBMBPKTMKLADY-UHFFFAOYSA-N
XLogP5.61
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone with MolForge

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Related Compounds

1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
CID 165158217
1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone
CID 167082513
[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
CID 139561631
methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 122531286
3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
CID 150377710
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
7-methoxy-2,2-dimethyl-5-(2-phenylethyl)chromene
CID 14805899
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone?
The IUPAC name of 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone (CID 155595897) is 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone.
What is the SMILES notation for 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone?
The canonical SMILES for 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone is CCOc1ccc(C(=O)COc2c3c(cc(OC)c2CO)OC(C)(C)C=C3)c(OCc2ccccc2)c1.
What is the InChIKey of 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone?
The InChIKey is HTBMBPKTMKLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O7/c1-5-34-21-11-12-22(27(15-21)35-18-20-9-7-6-8-10-20)25(32)19-36-29-23-13-14-30(2,3)37-28(23)16-26(33-4)24(29)17-31/h6-16,31H,5,17-19H2,1-4H3.
What are the key properties of 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone?
1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone has a molecular weight of 504.58 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone is sourced from PubChem (CID 155595897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).