(4-tert-butylphenyl) 9H-xanthene-9-carboxylate

C24H22O3 — CID 2801648

IUPAC(4-tert-butylphenyl) 9H-xanthene-9-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H22O3/c1-24(2,3)16-12-14-17(15-13-16)26-23(25)22-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)22/h4-15,22H,1-3H3
InChIKeyUCODUMWFPMROQC-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.83
Rot. Bonds2

About (4-tert-butylphenyl) 9H-xanthene-9-carboxylate

(4-tert-butylphenyl) 9H-xanthene-9-carboxylate (PubChem CID 2801648) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (4-tert-butylphenyl) 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 9H-xanthene-9-carboxylate
PubChem CID2801648
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name(4-tert-butylphenyl) 9H-xanthene-9-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H22O3/c1-24(2,3)16-12-14-17(15-13-16)26-23(25)22-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)22/h4-15,22H,1-3H3
InChIKeyUCODUMWFPMROQC-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 9H-xanthene-9-carboxylate
CID 7913801
2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
CID 53314349
tert-butyl 2-(2-diazoacetyl)-9H-xanthene-9-carboxylate
CID 139917018
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
(2-methoxy-4-methoxycarbonylphenyl) 9H-xanthene-9-carboxylate
CID 8840283
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
N-ethyl-N-methyl-9H-xanthene-9-carboxamide
CID 134005625
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
CID 87792609
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
(4-tert-butylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828221

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 9H-xanthene-9-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 9H-xanthene-9-carboxylate (CID 2801648) is (4-tert-butylphenyl) 9H-xanthene-9-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 9H-xanthene-9-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 9H-xanthene-9-carboxylate is CC(C)(C)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of (4-tert-butylphenyl) 9H-xanthene-9-carboxylate?
The InChIKey is UCODUMWFPMROQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-24(2,3)16-12-14-17(15-13-16)26-23(25)22-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)22/h4-15,22H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 9H-xanthene-9-carboxylate?
(4-tert-butylphenyl) 9H-xanthene-9-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2801648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).