(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate

C21H24O5 — CID 12825841

IUPAC(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(C(C)C)cc(C(C)C)c2O)cc1
InChIInChI=1S/C21H24O5/c1-12(2)15-10-17(13(3)4)19(22)18(11-15)21(24)26-16-8-6-14(7-9-16)20(23)25-5/h6-13,22H,1-5H3
InChIKeyCBBACMJASGZKMT-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.64
Rot. Bonds5

About (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate

(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate (PubChem CID 12825841) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
PubChem CID12825841
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(C(C)C)cc(C(C)C)c2O)cc1
InChIInChI=1S/C21H24O5/c1-12(2)15-10-17(13(3)4)19(22)18(11-15)21(24)26-16-8-6-14(7-9-16)20(23)25-5/h6-13,22H,1-5H3
InChIKeyCBBACMJASGZKMT-UHFFFAOYSA-N
XLogP4.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
methyl 4-methoxycarbonyloxybenzoate
CID 584598
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
2-hydroxy-N-(1-hydroxyethyl)-3,5-di(propan-2-yl)benzamide
CID 21119514
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2650749

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate (CID 12825841) is (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate is COC(=O)c1ccc(OC(=O)c2cc(C(C)C)cc(C(C)C)c2O)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The InChIKey is CBBACMJASGZKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-12(2)15-10-17(13(3)4)19(22)18(11-15)21(24)26-16-8-6-14(7-9-16)20(23)25-5/h6-13,22H,1-5H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate?
(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate has a molecular weight of 356.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 12825841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).