2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C24H31NO5 — CID 90901816

IUPAC2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCN(CCC)C1CCc2cccc(O)c2C1C(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C24H31NO5/c1-3-12-25(13-4-2)17-10-8-15-6-5-7-19(27)21(15)23(17)22(24(29)30)16-9-11-18(26)20(28)14-16/h5-7,9,11,14,17,22-23,26-28H,3-4,8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyCONBIMKYPQZAAJ-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.19
Rot. Bonds8

About 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 90901816) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID90901816
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCN(CCC)C1CCc2cccc(O)c2C1C(C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C24H31NO5/c1-3-12-25(13-4-2)17-10-8-15-6-5-7-19(27)21(15)23(17)22(24(29)30)16-9-11-18(26)20(28)14-16/h5-7,9,11,14,17,22-23,26-28H,3-4,8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyCONBIMKYPQZAAJ-UHFFFAOYSA-N
XLogP4.19
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 90901816) is 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is CCCN(CCC)C1CCc2cccc(O)c2C1C(C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is CONBIMKYPQZAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-3-12-25(13-4-2)17-10-8-15-6-5-7-19(27)21(15)23(17)22(24(29)30)16-9-11-18(26)20(28)14-16/h5-7,9,11,14,17,22-23,26-28H,3-4,8,10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 413.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 90901816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).