6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid

C33H33NO3 — CID 90749777

IUPAC6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(N=O)c3ccc4cc(C(=O)O)ccc4c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C33H33NO3/c1-20-6-8-21(9-7-20)27-18-26(19-28-29(27)33(4,5)15-14-32(28,2)3)30(34-37)24-12-10-23-17-25(31(35)36)13-11-22(23)16-24/h6-13,16-19,30H,14-15H2,1-5H3,(H,35,36)
InChIKeyIUCIEVRLEAXQPE-UHFFFAOYSA-N
MW491.63 g/mol
LogP8.72
Rot. Bonds5

About 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid

6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid (PubChem CID 90749777) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid
PubChem CID90749777
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(N=O)c3ccc4cc(C(=O)O)ccc4c3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C33H33NO3/c1-20-6-8-21(9-7-20)27-18-26(19-28-29(27)33(4,5)15-14-32(28,2)3)30(34-37)24-12-10-23-17-25(31(35)36)13-11-22(23)16-24/h6-13,16-19,30H,14-15H2,1-5H3,(H,35,36)
InChIKeyIUCIEVRLEAXQPE-UHFFFAOYSA-N
XLogP8.72
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid (CID 90749777) is 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid is Cc1ccc(-c2cc(C(N=O)c3ccc4cc(C(=O)O)ccc4c3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid?
The InChIKey is IUCIEVRLEAXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3/c1-20-6-8-21(9-7-20)27-18-26(19-28-29(27)33(4,5)15-14-32(28,2)3)30(34-37)24-12-10-23-17-25(31(35)36)13-11-22(23)16-24/h6-13,16-19,30H,14-15H2,1-5H3,(H,35,36).
What are the key properties of 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid?
6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid has a molecular weight of 491.63 g/mol, XLogP of 8.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[nitroso-[5,5,8,8-tetramethyl-4-(4-methylphenyl)-6,7-dihydronaphthalen-2-yl]methyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 90749777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).