4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid

C32H37NO4 — CID 67020672

IUPAC4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
SMILESCN(C)c1ccc(-c2cc(C(O)C=Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C32H37NO4/c1-31(2)15-16-32(3,4)29-25(21-9-11-23(12-10-21)33(5)6)18-22(19-26(29)31)27(34)14-8-20-7-13-24(30(36)37)28(35)17-20/h7-14,17-19,27,34-35H,15-16H2,1-6H3,(H,36,37)
InChIKeyZNDFGHKNZXKOIC-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.92
Rot. Bonds6

About 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid

4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 67020672) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID67020672
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
SMILESCN(C)c1ccc(-c2cc(C(O)C=Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C32H37NO4/c1-31(2)15-16-32(3,4)29-25(21-9-11-23(12-10-21)33(5)6)18-22(19-26(29)31)27(34)14-8-20-7-13-24(30(36)37)28(35)17-20/h7-14,17-19,27,34-35H,15-16H2,1-6H3,(H,36,37)
InChIKeyZNDFGHKNZXKOIC-UHFFFAOYSA-N
XLogP6.92
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid (CID 67020672) is 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid is CN(C)c1ccc(-c2cc(C(O)C=Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is ZNDFGHKNZXKOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-31(2)15-16-32(3,4)29-25(21-9-11-23(12-10-21)33(5)6)18-22(19-26(29)31)27(34)14-8-20-7-13-24(30(36)37)28(35)17-20/h7-14,17-19,27,34-35H,15-16H2,1-6H3,(H,36,37).
What are the key properties of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 499.65 g/mol, XLogP of 6.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67020672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).