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

C29H35NO5 — CID 66671789

IUPAC[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(OC(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C29H35NO5/c1-6-30(7-2)26-14-10-22(19-25(26)29(3,4)5)24-18-21(11-15-27(24)34-17-16-31)20-8-12-23(13-9-20)35-28(32)33/h8-15,18-19,31H,6-7,16-17H2,1-5H3,(H,32,33)
InChIKeyQJXIZINQTDBKGY-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.59
Rot. Bonds9

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

[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate (PubChem CID 66671789) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
PubChem CID66671789
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(OC(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C29H35NO5/c1-6-30(7-2)26-14-10-22(19-25(26)29(3,4)5)24-18-21(11-15-27(24)34-17-16-31)20-8-12-23(13-9-20)35-28(32)33/h8-15,18-19,31H,6-7,16-17H2,1-5H3,(H,32,33)
InChIKeyQJXIZINQTDBKGY-UHFFFAOYSA-N
XLogP6.59
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.59
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-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66672412
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-(3-aminopropyl)-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11683987
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199
4-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11569657
[4-[4-[3-(cyclopropylamino)propoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl] hydrogen carbonate
CID 69130640
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
CID 167031138
[5-tert-butyl-2-hydroxy-4-(2-hydroxyethoxy)phenyl]-phenylmethanone
CID 139724877
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate (CID 66671789) is [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate is CCN(CC)c1ccc(-c2cc(-c3ccc(OC(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C.
What is the InChIKey of [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
The InChIKey is QJXIZINQTDBKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-6-30(7-2)26-14-10-22(19-25(26)29(3,4)5)24-18-21(11-15-27(24)34-17-16-31)20-8-12-23(13-9-20)35-28(32)33/h8-15,18-19,31H,6-7,16-17H2,1-5H3,(H,32,33).
What are the key properties of [4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate?
[4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate has a molecular weight of 477.60 g/mol, XLogP of 6.59, 9 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-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 66671789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).