[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate

C31H39NO5 — CID 66672412

IUPAC[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
SMILESCCCN(CCC)c1ccc(-c2cc(-c3ccc(OC(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C31H39NO5/c1-6-16-32(17-7-2)28-14-10-24(21-27(28)31(3,4)5)26-20-23(11-15-29(26)36-19-18-33)22-8-12-25(13-9-22)37-30(34)35/h8-15,20-21,33H,6-7,16-19H2,1-5H3,(H,34,35)
InChIKeyXUUNBDRUDQJRJB-UHFFFAOYSA-N
MW505.66 g/mol
LogP7.37
Rot. Bonds11

About [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate

[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate (PubChem CID 66672412) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
PubChem CID66672412
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
SMILESCCCN(CCC)c1ccc(-c2cc(-c3ccc(OC(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C31H39NO5/c1-6-16-32(17-7-2)28-14-10-24(21-27(28)31(3,4)5)26-20-23(11-15-29(26)36-19-18-33)22-8-12-25(13-9-22)37-30(34)35/h8-15,20-21,33H,6-7,16-19H2,1-5H3,(H,34,35)
InChIKeyXUUNBDRUDQJRJB-UHFFFAOYSA-N
XLogP7.37
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11605566
4-[3-[4-(diethylamino)-3-ethylphenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
CID 11546547
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
CID 167031138
[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
CID 69130640
4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11569657
4-[4-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11683987
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
CID 67511777
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
2-(2-tert-butyl-4-propylphenoxy)ethanol
CID 146523971
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate (CID 66672412) is [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate is CCCN(CCC)c1ccc(-c2cc(-c3ccc(OC(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C.
What is the InChIKey of [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
The InChIKey is XUUNBDRUDQJRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO5/c1-6-16-32(17-7-2)28-14-10-24(21-27(28)31(3,4)5)26-20-23(11-15-29(26)36-19-18-33)22-8-12-25(13-9-22)37-30(34)35/h8-15,20-21,33H,6-7,16-19H2,1-5H3,(H,34,35).
What are the key properties of [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate has a molecular weight of 505.66 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 66672412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).