(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate

C23H28O7 — CID 10621830

IUPAC(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
SMILESCCCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C)c2OC)cc1O
InChIInChI=1S/C23H28O7/c1-7-8-9-29-22(25)19-13(2)10-16(12-17(19)24)30-23(26)20-14(3)11-18(27-5)15(4)21(20)28-6/h10-12,24H,7-9H2,1-6H3
InChIKeyOTCRGDUVKXPYEV-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.51
Rot. Bonds8

About (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate

(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate (PubChem CID 10621830) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Name(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
PubChem CID10621830
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
SMILESCCCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C)c2OC)cc1O
InChIInChI=1S/C23H28O7/c1-7-8-9-29-22(25)19-13(2)10-16(12-17(19)24)30-23(26)20-14(3)11-18(27-5)15(4)21(20)28-6/h10-12,24H,7-9H2,1-6H3
InChIKeyOTCRGDUVKXPYEV-UHFFFAOYSA-N
XLogP4.51
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
CID 176829282
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
CID 10648392
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
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
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
butyl (3-hydroxy-4-methoxyphenyl) carbonate
CID 54183003
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate?
The IUPAC name of (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate (CID 10621830) is (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate.
What is the SMILES notation for (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate?
The canonical SMILES for (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate is CCCCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C)c2OC)cc1O.
What is the InChIKey of (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate?
The InChIKey is OTCRGDUVKXPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-7-8-9-29-22(25)19-13(2)10-16(12-17(19)24)30-23(26)20-14(3)11-18(27-5)15(4)21(20)28-6/h10-12,24H,7-9H2,1-6H3.
What are the key properties of (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate?
(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate has a molecular weight of 416.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate is sourced from PubChem (CID 10621830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).