3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid

C39H47NO6 — CID 150040280

IUPAC3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid
SMILESCC1=C(C(OC(=O)C(C)(C)C)(c2ccccc2)C(C)(C)C(=O)O)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C39H47NO6/c1-27-31-17-11-12-18-32(31)45-34(28-19-21-30(22-20-28)44-26-25-40-23-13-8-14-24-40)33(27)39(38(5,6)35(41)42,29-15-9-7-10-16-29)46-36(43)37(2,3)4/h7,9-12,15-22,34H,8,13-14,23-26H2,1-6H3,(H,41,42)
InChIKeyDJDDMFLSXGSVHX-UHFFFAOYSA-N
MW625.81 g/mol
LogP8.05
Rot. Bonds10

About 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid

3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid (PubChem CID 150040280) has the molecular formula C39H47NO6 and a molecular weight of 625.81 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid
PubChem CID150040280
Molecular FormulaC39H47NO6
Molecular Weight625.81 g/mol
Exact Mass625.34
IUPAC Name3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid
SMILESCC1=C(C(OC(=O)C(C)(C)C)(c2ccccc2)C(C)(C)C(=O)O)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C39H47NO6/c1-27-31-17-11-12-18-32(31)45-34(28-19-21-30(22-20-28)44-26-25-40-23-13-8-14-24-40)33(27)39(38(5,6)35(41)42,29-15-9-7-10-16-29)46-36(43)37(2,3)4/h7,9-12,15-22,34H,8,13-14,23-26H2,1-6H3,(H,41,42)
InChIKeyDJDDMFLSXGSVHX-UHFFFAOYSA-N
XLogP8.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 14751389
[(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
[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
1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
CID 10765621
[(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
[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
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
1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane
CID 143701534
3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine
CID 121241704
ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol
CID 161163578
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 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) is 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid is CC1=C(C(OC(=O)C(C)(C)C)(c2ccccc2)C(C)(C)C(=O)O)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid?
The InChIKey is DJDDMFLSXGSVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO6/c1-27-31-17-11-12-18-32(31)45-34(28-19-21-30(22-20-28)44-26-25-40-23-13-8-14-24-40)33(27)39(38(5,6)35(41)42,29-15-9-7-10-16-29)46-36(43)37(2,3)4/h7,9-12,15-22,34H,8,13-14,23-26H2,1-6H3,(H,41,42).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid?
3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid has a molecular weight of 625.81 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 150040280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).