[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate

C35H39NO5 — CID 91453957

IUPAC[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2C(C)(c2cccc(OCCN3CCCCC3)c2)Oc2ccccc21
InChIInChI=1S/C35H39NO5/c1-34(2,3)33(37)40-26-15-16-28-31(22-26)39-23-29-27-13-6-7-14-30(27)41-35(4,32(28)29)24-11-10-12-25(21-24)38-20-19-36-17-8-5-9-18-36/h6-7,10-16,21-22H,5,8-9,17-20,23H2,1-4H3
InChIKeyRJWVIIXRCBDTHT-UHFFFAOYSA-N
MW553.70 g/mol
LogP7.11
Rot. Bonds6

About [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate

[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate (PubChem CID 91453957) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
PubChem CID91453957
Molecular FormulaC35H39NO5
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Name[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2C(C)(c2cccc(OCCN3CCCCC3)c2)Oc2ccccc21
InChIInChI=1S/C35H39NO5/c1-34(2,3)33(37)40-26-15-16-28-31(22-26)39-23-29-27-13-6-7-14-30(27)41-35(4,32(28)29)24-11-10-12-25(21-24)38-20-19-36-17-8-5-9-18-36/h6-7,10-16,21-22H,5,8-9,17-20,23H2,1-4H3
InChIKeyRJWVIIXRCBDTHT-UHFFFAOYSA-N
XLogP7.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[8-[[2-(2,2-dimethylpropanoyloxy)-5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-8-yl]oxy]-5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 161042461
[5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate
CID 21051968
[(5S)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(5R)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 159100804
[(5R)-8-hydroxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate;[(11R)-8-hydroxy-11-[4-(2-piperidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate
CID 161151245
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
[3-[4-[tert-butyl(diphenyl)silyl]oxyphenyl]-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-yl] acetate;[3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-yl] 2,2-dimethylpropanoate
CID 54437365
[4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate;(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
CID 158866042
1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 3069186
tert-butyl-dimethyl-[[19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12,14,16-heptaen-5-yl]oxy]silane
CID 69314333
3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid
CID 150040280
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575

Frequently Asked Questions

What is the IUPAC name of [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate (CID 91453957) is [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)OCC1=C2C(C)(c2cccc(OCCN3CCCCC3)c2)Oc2ccccc21.
What is the InChIKey of [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is RJWVIIXRCBDTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO5/c1-34(2,3)33(37)40-26-15-16-28-31(22-26)39-23-29-27-13-6-7-14-30(27)41-35(4,32(28)29)24-11-10-12-25(21-24)38-20-19-36-17-8-5-9-18-36/h6-7,10-16,21-22H,5,8-9,17-20,23H2,1-4H3.
What are the key properties of [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate?
[5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 553.70 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-5-[3-(2-piperidin-1-ylethoxy)phenyl]-11H-chromeno[4,3-c]chromen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91453957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).