4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid

C32H39NO3 — CID 70455411

IUPAC4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
SMILESCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1
InChIInChI=1S/C26H32O2.C6H7NO/c1-8-19-14-22-23(26(6,7)17(3)25(22,4)5)15-21(19)16(2)13-18-9-11-20(12-10-18)24(27)28;7-5-1-3-6(8)4-2-5/h9-15,17H,8H2,1-7H3,(H,27,28);1-4,8H,7H2
InChIKeyPQICACLKJMDMDA-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.69
Rot. Bonds4

About 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid

4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (PubChem CID 70455411) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
PubChem CID70455411
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
SMILESCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1
InChIInChI=1S/C26H32O2.C6H7NO/c1-8-19-14-22-23(26(6,7)17(3)25(22,4)5)15-21(19)16(2)13-18-9-11-20(12-10-18)24(27)28;7-5-1-3-6(8)4-2-5/h9-15,17H,8H2,1-7H3,(H,27,28);1-4,8H,7H2
InChIKeyPQICACLKJMDMDA-UHFFFAOYSA-N
XLogP7.69
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (CID 70455411) is 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is CCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The InChIKey is PQICACLKJMDMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2.C6H7NO/c1-8-19-14-22-23(26(6,7)17(3)25(22,4)5)15-21(19)16(2)13-18-9-11-20(12-10-18)24(27)28;7-5-1-3-6(8)4-2-5/h9-15,17H,8H2,1-7H3,(H,27,28);1-4,8H,7H2.
What are the key properties of 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 485.67 g/mol, XLogP of 7.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).