(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol

C35H34O5 — CID 157139383

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccccc2O)c1.Oc1ccccc1.Oc1ccccc1-c1ccccc1
InChIInChI=1S/C17H18O3.C12H10O.C6H6O/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-6-4-2-1-3-5-6/h4-11,18H,1-3H3;1-9,13H;1-5,7H
InChIKeyAJZYWDASGNNRDI-UHFFFAOYSA-N
MW534.65 g/mol
LogP8.49
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol

(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol (PubChem CID 157139383) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol
PubChem CID157139383
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccccc2O)c1.Oc1ccccc1.Oc1ccccc1-c1ccccc1
InChIInChI=1S/C17H18O3.C12H10O.C6H6O/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-6-4-2-1-3-5-6/h4-11,18H,1-3H3;1-9,13H;1-5,7H
InChIKeyAJZYWDASGNNRDI-UHFFFAOYSA-N
XLogP8.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)propanamide
CID 133162179
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)acetamide
CID 7929961
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 11081570
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 4863455
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
CID 2461110
(2,4-dihydroxyphenyl) 2-hydroxybenzoate
CID 69048208
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
(2R)-N-(2-benzoylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100679238

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol (CID 157139383) is (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol is Cc1ccc(C(C)C)c(OC(=O)c2ccccc2O)c1.Oc1ccccc1.Oc1ccccc1-c1ccccc1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol?
The InChIKey is AJZYWDASGNNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C12H10O.C6H6O/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;7-6-4-2-1-3-5-6/h4-11,18H,1-3H3;1-9,13H;1-5,7H.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol?
(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol has a molecular weight of 534.65 g/mol, XLogP of 8.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol is sourced from PubChem (CID 157139383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).