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

C32H37NO3 — CID 67020651

IUPAC4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCN(C)c1ccc(-c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C32H37NO3/c1-31(2)17-18-32(3,4)29-26(22-12-14-25(15-13-22)33(5)6)19-24(20-27(29)31)28(34)16-9-21-7-10-23(11-8-21)30(35)36/h7-16,19-20,28,34H,17-18H2,1-6H3,(H,35,36)/b16-9+
InChIKeyBNYXXKHUOWMNQR-CXUHLZMHSA-N
MW483.65 g/mol
LogP7.21
Rot. Bonds6

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

4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 67020651) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID67020651
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCN(C)c1ccc(-c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C32H37NO3/c1-31(2)17-18-32(3,4)29-26(22-12-14-25(15-13-22)33(5)6)19-24(20-27(29)31)28(34)16-9-21-7-10-23(11-8-21)30(35)36/h7-16,19-20,28,34H,17-18H2,1-6H3,(H,35,36)/b16-9+
InChIKeyBNYXXKHUOWMNQR-CXUHLZMHSA-N
XLogP7.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 67020651) is 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CN(C)c1ccc(-c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is BNYXXKHUOWMNQR-CXUHLZMHSA-N. The full InChI is InChI=1S/C32H37NO3/c1-31(2)17-18-32(3,4)29-26(22-12-14-25(15-13-22)33(5)6)19-24(20-27(29)31)28(34)16-9-21-7-10-23(11-8-21)30(35)36/h7-16,19-20,28,34H,17-18H2,1-6H3,(H,35,36)/b16-9+.
What are the key properties of 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 483.65 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 67020651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).