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

C33H41NO3 — CID 70455812

IUPAC4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
SMILESCCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1
InChIInChI=1S/C27H34O2.C6H7NO/c1-8-9-21-15-23-24(27(6,7)18(3)26(23,4)5)16-22(21)17(2)14-19-10-12-20(13-11-19)25(28)29;7-5-1-3-6(8)4-2-5/h10-16,18H,8-9H2,1-7H3,(H,28,29);1-4,8H,7H2/b17-14+;
InChIKeyUSDOFCQYLTVXRF-KLSJZZFUSA-N
MW499.70 g/mol
LogP8.08
Rot. Bonds5

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

4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (PubChem CID 70455812) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
PubChem CID70455812
Molecular FormulaC33H41NO3
Molecular Weight499.70 g/mol
Exact Mass499.31
IUPAC Name4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
SMILESCCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)C(C)C2(C)C.Nc1ccc(O)cc1
InChIInChI=1S/C27H34O2.C6H7NO/c1-8-9-21-15-23-24(27(6,7)18(3)26(23,4)5)16-22(21)17(2)14-19-10-12-20(13-11-19)25(28)29;7-5-1-3-6(8)4-2-5/h10-16,18H,8-9H2,1-7H3,(H,28,29);1-4,8H,7H2/b17-14+;
InChIKeyUSDOFCQYLTVXRF-KLSJZZFUSA-N
XLogP8.08
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 58.08
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-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (CID 70455812) is 4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is CCCc1cc2c(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-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
The InChIKey is USDOFCQYLTVXRF-KLSJZZFUSA-N. The full InChI is InChI=1S/C27H34O2.C6H7NO/c1-8-9-21-15-23-24(27(6,7)18(3)26(23,4)5)16-22(21)17(2)14-19-10-12-20(13-11-19)25(28)29;7-5-1-3-6(8)4-2-5/h10-16,18H,8-9H2,1-7H3,(H,28,29);1-4,8H,7H2/b17-14+;.
What are the key properties of 4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?
4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 499.70 g/mol, XLogP of 8.08, 5 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-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70455812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).