3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene

C31H34O4 — CID 137440399

IUPAC3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
SMILESCCCCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H34O4/c1-4-5-17-32-25-12-13-26(29(19-25)33-20-22-9-7-6-8-10-22)24-18-23-11-14-28-27(30(23)34-21-24)15-16-31(2,3)35-28/h6-16,19,24H,4-5,17-18,20-21H2,1-3H3
InChIKeyAWZXVDKRWWGQAT-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.35
Rot. Bonds8

About 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene

3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene (PubChem CID 137440399) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene.

Molecular Properties

Compound Name3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
PubChem CID137440399
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
SMILESCCCCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H34O4/c1-4-5-17-32-25-12-13-26(29(19-25)33-20-22-9-7-6-8-10-22)24-18-23-11-14-28-27(30(23)34-21-24)15-16-31(2,3)35-28/h6-16,19,24H,4-5,17-18,20-21H2,1-3H3
InChIKeyAWZXVDKRWWGQAT-UHFFFAOYSA-N
XLogP7.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 164940284
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)benzene-1,3-diol;ethane
CID 155725213
8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
CID 139397836
3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
CID 163486795
methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 122531286
8,8-dimethyl-3-(2-prop-2-enoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-f]chromene-3,4-diol
CID 155795147
(E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 127046381
3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
CID 161405834
7-ethoxy-2-(4-ethoxy-2-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 139828260
8-[(3S)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
CID 162946117
3-methoxy-6-[(3R,8R)-8-methyl-8-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,2-diol
CID 162912952
6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
CID 122531327

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene?
The IUPAC name of 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene (CID 137440399) is 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene.
What is the SMILES notation for 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene?
The canonical SMILES for 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene is CCCCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OCc2ccccc2)c1.
What is the InChIKey of 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene?
The InChIKey is AWZXVDKRWWGQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-4-5-17-32-25-12-13-26(29(19-25)33-20-22-9-7-6-8-10-22)24-18-23-11-14-28-27(30(23)34-21-24)15-16-31(2,3)35-28/h6-16,19,24H,4-5,17-18,20-21H2,1-3H3.
What are the key properties of 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene?
3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene has a molecular weight of 470.61 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene is sourced from PubChem (CID 137440399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).