4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid

C27H30N2O2 — CID 10387105

IUPAC4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
SMILESCn1nc2c(c1-c1ccc(C(=O)O)cc1)CCc1cc3c(cc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(20)28-29(5)24(19)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31)
InChIKeyMDDHRMBIGSWUGA-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.90
Rot. Bonds2

About 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid

4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid (PubChem CID 10387105) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
PubChem CID10387105
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
SMILESCn1nc2c(c1-c1ccc(C(=O)O)cc1)CCc1cc3c(cc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(20)28-29(5)24(19)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31)
InChIKeyMDDHRMBIGSWUGA-UHFFFAOYSA-N
XLogP5.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid with MolForge

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Related Compounds

Palovarotene
CID 10295295
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
CID 10458344
Xinidamine
CID 68675
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10364473
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CID 10454432
4-(1-Benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10458303
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CID 11741727
2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-carboxylic acid
CID 44441314
5-[[4-(2-Carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
CID 10716309
1-[(2,6-Dimethylphenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 68184291
1-(2,6-dimethylbenzyl)-3-methyl-1H-indazole-6-carboxylic acid
CID 68184383
US10196354, Example 1M
CID 73297001

Frequently Asked Questions

What is the IUPAC name of 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
The IUPAC name of 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid (CID 10387105) is 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
The canonical SMILES for 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid is Cn1nc2c(c1-c1ccc(C(=O)O)cc1)CCc1cc3c(cc1-2)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
The InChIKey is MDDHRMBIGSWUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19-23(20)28-29(5)24(19)16-6-8-17(9-7-16)25(30)31/h6-9,14-15H,10-13H2,1-5H3,(H,30,31).
What are the key properties of 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid?
4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid has a molecular weight of 414.55 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid is sourced from PubChem (CID 10387105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).