4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

C31H39NO4 — CID 11605566

IUPAC4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCCCN(CCC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C31H39NO4/c1-6-16-32(17-7-2)28-14-12-25(21-27(28)31(3,4)5)26-20-24(13-15-29(26)36-19-18-33)22-8-10-23(11-9-22)30(34)35/h8-15,20-21,33H,6-7,16-19H2,1-5H3,(H,34,35)
InChIKeyZQBACMGXYVKHBZ-UHFFFAOYSA-N
MW489.66 g/mol
LogP7.01
Rot. Bonds11

About 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (PubChem CID 11605566) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
PubChem CID11605566
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCCCN(CCC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C31H39NO4/c1-6-16-32(17-7-2)28-14-12-25(21-27(28)31(3,4)5)26-20-24(13-15-29(26)36-19-18-33)22-8-10-23(11-9-22)30(34)35/h8-15,20-21,33H,6-7,16-19H2,1-5H3,(H,34,35)
InChIKeyZQBACMGXYVKHBZ-UHFFFAOYSA-N
XLogP7.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66671789
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-[3-[4-(diethylamino)-3,5-di(propan-2-yl)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11569657
4-[4-[3-(tert-butylamino)propyl]-3-[3-tert-butyl-4-(diethylamino)phenyl]phenyl]benzoic acid
CID 11699199
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
4-[3-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrazol-5-yl]benzoic acid
CID 141493666
4-[3-(3-tert-butyl-4-propoxyphenyl)-1H-pyrazol-5-yl]benzoic acid
CID 141493691
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
CID 67941628

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (CID 11605566) is 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is CCCN(CCC)c1ccc(-c2cc(-c3ccc(C(=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]benzoic acid?
The InChIKey is ZQBACMGXYVKHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-6-16-32(17-7-2)28-14-12-25(21-27(28)31(3,4)5)26-20-24(13-15-29(26)36-19-18-33)22-8-10-23(11-9-22)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]benzoic acid?
4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is sourced from PubChem (CID 11605566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).