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

C34H43NO3 — CID 70455150

IUPAC4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
SMILESCCCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1
InChIInChI=1S/C28H36O2.C6H7NO/c1-8-9-10-22-16-24-25(28(6,7)19(3)27(24,4)5)17-23(22)18(2)15-20-11-13-21(14-12-20)26(29)30;7-5-1-3-6(8)4-2-5/h11-17,19H,8-10H2,1-7H3,(H,29,30);1-4,8H,7H2/b18-15+;
InChIKeyPWQSQPJZLOHODZ-FLNCGGNMSA-N
MW513.72 g/mol
LogP8.47
Rot. Bonds6

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

4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (PubChem CID 70455150) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
PubChem CID70455150
Molecular FormulaC34H43NO3
Molecular Weight513.72 g/mol
Exact Mass513.32
IUPAC Name4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
SMILESCCCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1
InChIInChI=1S/C28H36O2.C6H7NO/c1-8-9-10-22-16-24-25(28(6,7)19(3)27(24,4)5)17-23(22)18(2)15-20-11-13-21(14-12-20)26(29)30;7-5-1-3-6(8)4-2-5/h11-17,19H,8-10H2,1-7H3,(H,29,30);1-4,8H,7H2/b18-15+;
InChIKeyPWQSQPJZLOHODZ-FLNCGGNMSA-N
XLogP8.47
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 58.47
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-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (CID 70455150) is 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is CCCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The InChIKey is PWQSQPJZLOHODZ-FLNCGGNMSA-N. The full InChI is InChI=1S/C28H36O2.C6H7NO/c1-8-9-10-22-16-24-25(28(6,7)19(3)27(24,4)5)17-23(22)18(2)15-20-11-13-21(14-12-20)26(29)30;7-5-1-3-6(8)4-2-5/h11-17,19H,8-10H2,1-7H3,(H,29,30);1-4,8H,7H2/b18-15+;.
What are the key properties of 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 513.72 g/mol, XLogP of 8.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70455150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).