(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate

C20H22O7 — CID 10571428

IUPAC(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2OC)cc1O
InChIInChI=1S/C20H22O7/c1-6-26-19(23)16-10(2)7-13(9-15(16)22)27-20(24)17-11(3)8-14(21)12(4)18(17)25-5/h7-9,21-22H,6H2,1-5H3
InChIKeyIGWQGZPMXFYJMA-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.43
Rot. Bonds5

About (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate

(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate (PubChem CID 10571428) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Name(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
PubChem CID10571428
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2OC)cc1O
InChIInChI=1S/C20H22O7/c1-6-26-19(23)16-10(2)7-13(9-15(16)22)27-20(24)17-11(3)8-14(21)12(4)18(17)25-5/h7-9,21-22H,6H2,1-5H3
InChIKeyIGWQGZPMXFYJMA-UHFFFAOYSA-N
XLogP3.43
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
CID 10621830
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
CID 10648392
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 139590469
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid
CID 25243663
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate?
The IUPAC name of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate (CID 10571428) is (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate.
What is the SMILES notation for (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate?
The canonical SMILES for (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate is CCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2OC)cc1O.
What is the InChIKey of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate?
The InChIKey is IGWQGZPMXFYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-6-26-19(23)16-10(2)7-13(9-15(16)22)27-20(24)17-11(3)8-14(21)12(4)18(17)25-5/h7-9,21-22H,6H2,1-5H3.
What are the key properties of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate?
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate has a molecular weight of 374.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate is sourced from PubChem (CID 10571428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).