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

C32H35NO4 — CID 67020620

IUPAC4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCN(C)c1ccc(-c2cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C32H35NO4/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/h7-14,17-19,35H,15-16H2,1-6H3,(H,36,37)/b14-8+
InChIKeySMNJSAPZZLLNRI-RIYZIHGNSA-N
MW497.64 g/mol
LogP7.07
Rot. Bonds6

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

4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 67020620) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID67020620
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCN(C)c1ccc(-c2cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C32H35NO4/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/h7-14,17-19,35H,15-16H2,1-6H3,(H,36,37)/b14-8+
InChIKeySMNJSAPZZLLNRI-RIYZIHGNSA-N
XLogP7.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (CID 67020620) is 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic 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-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid is CN(C)c1ccc(-c2cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)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-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is SMNJSAPZZLLNRI-RIYZIHGNSA-N. The full InChI is InChI=1S/C32H35NO4/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/h7-14,17-19,35H,15-16H2,1-6H3,(H,36,37)/b14-8+.
What are the key properties of 4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
4-[(E)-3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 497.64 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-oxoprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67020620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).