6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

C49H53NO7 — CID 159821112

IUPAC6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(O)cc(C#Cc3ccc(C(=O)O)c(O)c3)cc21.CC1(C)CCC(C)(C)c2c(OCC3CC3)cc(C#Cc3ccc(C(=O)O)cn3)cc21
InChIInChI=1S/C26H29NO3.C23H24O4/c1-25(2)11-12-26(3,4)23-21(25)13-18(14-22(23)30-16-17-5-6-17)7-9-20-10-8-19(15-27-20)24(28)29;1-22(2)9-10-23(3,4)20-17(22)11-15(13-19(20)25)6-5-14-7-8-16(21(26)27)18(24)12-14/h8,10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,28,29);7-8,11-13,24-25H,9-10H2,1-4H3,(H,26,27)
InChIKeyNMGBYOAJGULTEG-UHFFFAOYSA-N
MW767.96 g/mol
LogP9.86
Rot. Bonds5

About 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (PubChem CID 159821112) has the molecular formula C49H53NO7 and a molecular weight of 767.96 g/mol. Its IUPAC name is 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
PubChem CID159821112
Molecular FormulaC49H53NO7
Molecular Weight767.96 g/mol
Exact Mass767.38
IUPAC Name6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(O)cc(C#Cc3ccc(C(=O)O)c(O)c3)cc21.CC1(C)CCC(C)(C)c2c(OCC3CC3)cc(C#Cc3ccc(C(=O)O)cn3)cc21
InChIInChI=1S/C26H29NO3.C23H24O4/c1-25(2)11-12-26(3,4)23-21(25)13-18(14-22(23)30-16-17-5-6-17)7-9-20-10-8-19(15-27-20)24(28)29;1-22(2)9-10-23(3,4)20-17(22)11-15(13-19(20)25)6-5-14-7-8-16(21(26)27)18(24)12-14/h8,10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,28,29);7-8,11-13,24-25H,9-10H2,1-4H3,(H,26,27)
InChIKeyNMGBYOAJGULTEG-UHFFFAOYSA-N
XLogP9.86
TPSA137.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The IUPAC name of 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (CID 159821112) is 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.
What is the SMILES notation for 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The canonical SMILES for 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is CC1(C)CCC(C)(C)c2c(O)cc(C#Cc3ccc(C(=O)O)c(O)c3)cc21.CC1(C)CCC(C)(C)c2c(OCC3CC3)cc(C#Cc3ccc(C(=O)O)cn3)cc21.
What is the InChIKey of 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The InChIKey is NMGBYOAJGULTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3.C23H24O4/c1-25(2)11-12-26(3,4)23-21(25)13-18(14-22(23)30-16-17-5-6-17)7-9-20-10-8-19(15-27-20)24(28)29;1-22(2)9-10-23(3,4)20-17(22)11-15(13-19(20)25)6-5-14-7-8-16(21(26)27)18(24)12-14/h8,10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,28,29);7-8,11-13,24-25H,9-10H2,1-4H3,(H,26,27).
What are the key properties of 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid has a molecular weight of 767.96 g/mol, XLogP of 9.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(cyclopropylmethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethynyl]pyridine-3-carboxylic acid;2-hydroxy-4-[2-(4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is sourced from PubChem (CID 159821112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).