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

C27H28O8 — CID 10648392

IUPAC(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OCc3ccc(OC)cc3)c(C)c2O)cc1O
InChIInChI=1S/C27H28O8/c1-6-33-26(30)23-15(2)11-20(13-21(23)28)35-27(31)24-16(3)12-22(17(4)25(24)29)34-14-18-7-9-19(32-5)10-8-18/h7-13,28-29H,6,14H2,1-5H3
InChIKeyVAOMHGCGEAIWAN-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.01
Rot. Bonds8

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

(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate (PubChem CID 10648392) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate.

Molecular Properties

Compound Name(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
PubChem CID10648392
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OCc3ccc(OC)cc3)c(C)c2O)cc1O
InChIInChI=1S/C27H28O8/c1-6-33-26(30)23-15(2)11-20(13-21(23)28)35-27(31)24-16(3)12-22(17(4)25(24)29)34-14-18-7-9-19(32-5)10-8-18/h7-13,28-29H,6,14H2,1-5H3
InChIKeyVAOMHGCGEAIWAN-UHFFFAOYSA-N
XLogP5.01
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate with MolForge

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Related Compounds

propan-2-yl 2-hydroxy-4-[2-methoxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoyl]oxy-3,6-dimethylbenzoate
CID 10815874
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
CID 10621830
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561
methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate
CID 177152802
ethyl 1,3-dihydroxy-6-methoxynaphthalene-2-carboxylate
CID 11425494
2-[2-(4-methoxyphenoxy)ethoxy]ethyl 2,4-dihydroxy-6-methylbenzoate
CID 19856989
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 139590469
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 10602479

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate?
The IUPAC name of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate (CID 10648392) is (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate.
What is the SMILES notation for (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate?
The canonical SMILES for (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate is CCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OCc3ccc(OC)cc3)c(C)c2O)cc1O.
What is the InChIKey of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate?
The InChIKey is VAOMHGCGEAIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8/c1-6-33-26(30)23-15(2)11-20(13-21(23)28)35-27(31)24-16(3)12-22(17(4)25(24)29)34-14-18-7-9-19(32-5)10-8-18/h7-13,28-29H,6,14H2,1-5H3.
What are the key properties of (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate?
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate has a molecular weight of 480.51 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate is sourced from PubChem (CID 10648392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).