propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate

C21H22O5 — CID 89441760

IUPACpropan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate
SMILESC=C(C)c1ccc(C(=O)c2cc(O)c(OC)cc2C(=O)OC(C)C)cc1
InChIInChI=1S/C21H22O5/c1-12(2)14-6-8-15(9-7-14)20(23)16-10-18(22)19(25-5)11-17(16)21(24)26-13(3)4/h6-11,13,22H,1H2,2-5H3
InChIKeySNUIMTLTBVNVIQ-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.23
Rot. Bonds6

About propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate

propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate (PubChem CID 89441760) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate
PubChem CID89441760
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namepropan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate
SMILESC=C(C)c1ccc(C(=O)c2cc(O)c(OC)cc2C(=O)OC(C)C)cc1
InChIInChI=1S/C21H22O5/c1-12(2)14-6-8-15(9-7-14)20(23)16-10-18(22)19(25-5)11-17(16)21(24)26-13(3)4/h6-11,13,22H,1H2,2-5H3
InChIKeySNUIMTLTBVNVIQ-UHFFFAOYSA-N
XLogP4.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate
CID 58345521
[5-hydroxy-4-methoxy-2-(1-propan-2-yloxybut-1-enyl)phenyl]-phenylmethanone
CID 143920950
methyl 2-acetyl-4-hydroxy-5-methoxybenzoate
CID 58345568
propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate
CID 89441745
propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CID 139683765
propan-2-yl 5-(5-ethyl-2-hydroxybenzoyl)-2-hydroxybenzoate
CID 139223343
4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one
CID 102066419
propan-2-yl 5-ethyl-2-methoxybenzoate
CID 82551716
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate?
The IUPAC name of propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate (CID 89441760) is propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate.
What is the SMILES notation for propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate?
The canonical SMILES for propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate is C=C(C)c1ccc(C(=O)c2cc(O)c(OC)cc2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate?
The InChIKey is SNUIMTLTBVNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)14-6-8-15(9-7-14)20(23)16-10-18(22)19(25-5)11-17(16)21(24)26-13(3)4/h6-11,13,22H,1H2,2-5H3.
What are the key properties of propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate?
propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate has a molecular weight of 354.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate is sourced from PubChem (CID 89441760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).