[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate

C33H39NO4 — CID 69130640

IUPAC[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(OC(=O)O)cc4)ccc3OCCCNC3CC3)ccc21
InChIInChI=1S/C33H39NO4/c1-32(2)16-17-33(3,4)29-21-24(8-14-28(29)32)27-20-23(22-6-12-26(13-7-22)38-31(35)36)9-15-30(27)37-19-5-18-34-25-10-11-25/h6-9,12-15,20-21,25,34H,5,10-11,16-19H2,1-4H3,(H,35,36)
InChIKeyUICWEVFMKPYKON-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.95
Rot. Bonds9

About [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate

[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate (PubChem CID 69130640) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
PubChem CID69130640
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(OC(=O)O)cc4)ccc3OCCCNC3CC3)ccc21
InChIInChI=1S/C33H39NO4/c1-32(2)16-17-33(3,4)29-21-24(8-14-28(29)32)27-20-23(22-6-12-26(13-7-22)38-31(35)36)9-15-30(27)37-19-5-18-34-25-10-11-25/h6-9,12-15,20-21,25,34H,5,10-11,16-19H2,1-4H3,(H,35,36)
InChIKeyUICWEVFMKPYKON-UHFFFAOYSA-N
XLogP7.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate (CID 69130640) is [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate is CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(OC(=O)O)cc4)ccc3OCCCNC3CC3)ccc21.
What is the InChIKey of [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
The InChIKey is UICWEVFMKPYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-32(2)16-17-33(3,4)29-21-24(8-14-28(29)32)27-20-23(22-6-12-26(13-7-22)38-31(35)36)9-15-30(27)37-19-5-18-34-25-10-11-25/h6-9,12-15,20-21,25,34H,5,10-11,16-19H2,1-4H3,(H,35,36).
What are the key properties of [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate?
[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 513.68 g/mol, XLogP of 7.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 69130640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).