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

C34H41NO4 — CID 67020763

IUPAC4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
SMILESCCN(CC)c1ccc(-c2cc(C(O)/C=C/c3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C34H41NO4/c1-7-35(8-2)25-13-11-23(12-14-25)27-20-24(21-28-31(27)34(5,6)18-17-33(28,3)4)29(36)16-10-22-9-15-26(32(38)39)30(37)19-22/h9-16,19-21,29,36-37H,7-8,17-18H2,1-6H3,(H,38,39)/b16-10+
InChIKeyUEKIWVLDBIZACE-MHWRWJLKSA-N
MW527.71 g/mol
LogP7.70
Rot. Bonds8

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

4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 67020763) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID67020763
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Name4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
SMILESCCN(CC)c1ccc(-c2cc(C(O)/C=C/c3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C34H41NO4/c1-7-35(8-2)25-13-11-23(12-14-25)27-20-24(21-28-31(27)34(5,6)18-17-33(28,3)4)29(36)16-10-22-9-15-26(32(38)39)30(37)19-22/h9-16,19-21,29,36-37H,7-8,17-18H2,1-6H3,(H,38,39)/b16-10+
InChIKeyUEKIWVLDBIZACE-MHWRWJLKSA-N
XLogP7.70
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid (CID 67020763) is 4-[(E)-3-[4-[4-(diethylamino)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-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid is CCN(CC)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-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is UEKIWVLDBIZACE-MHWRWJLKSA-N. The full InChI is InChI=1S/C34H41NO4/c1-7-35(8-2)25-13-11-23(12-14-25)27-20-24(21-28-31(27)34(5,6)18-17-33(28,3)4)29(36)16-10-22-9-15-26(32(38)39)30(37)19-22/h9-16,19-21,29,36-37H,7-8,17-18H2,1-6H3,(H,38,39)/b16-10+.
What are the key properties of 4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid?
4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 527.71 g/mol, XLogP of 7.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67020763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).