methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate

C22H20O7 — CID 56955596

IUPACmethyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccc(OC)c(OC)c2OC)coc1-c1ccccc1
InChIInChI=1S/C22H20O7/c1-25-16-11-10-14(20(26-2)21(16)27-3)18(23)15-12-29-19(17(15)22(24)28-4)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyJWUCPSBWYNKBIK-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.99
Rot. Bonds7

About methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate

methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate (PubChem CID 56955596) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate
PubChem CID56955596
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Namemethyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccc(OC)c(OC)c2OC)coc1-c1ccccc1
InChIInChI=1S/C22H20O7/c1-25-16-11-10-14(20(26-2)21(16)27-3)18(23)15-12-29-19(17(15)22(24)28-4)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyJWUCPSBWYNKBIK-UHFFFAOYSA-N
XLogP3.99
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(4-methylbenzoyl)-2-phenylfuran-3-carboxylate
CID 101099936
methyl 4-(3,4-dimethoxybenzoyl)-5-phenylfuran-3-carboxylate
CID 56955599
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
dimethyl 2-(4-chlorophenyl)furan-3,4-dicarboxylate
CID 11770872
dimethyl 2-(3-methylphenyl)furan-3,4-dicarboxylate
CID 141186946
methyl 2-(2,3,6-trimethoxybenzoyl)benzoate
CID 10640148
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
[3,4-dimethoxy-2-(methoxymethoxy)phenyl]-[2-(methoxymethoxy)phenyl]methanone
CID 19812692
(4-benzoylphenyl) 2,3,4-trimethoxybenzoate
CID 9095487
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
dimethyl 2-(2-methoxycarbonylphenyl)furan-3,4-dicarboxylate
CID 14902064

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate?
The IUPAC name of methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate (CID 56955596) is methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate.
What is the SMILES notation for methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate?
The canonical SMILES for methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate is COC(=O)c1c(C(=O)c2ccc(OC)c(OC)c2OC)coc1-c1ccccc1.
What is the InChIKey of methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate?
The InChIKey is JWUCPSBWYNKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-25-16-11-10-14(20(26-2)21(16)27-3)18(23)15-12-29-19(17(15)22(24)28-4)13-8-6-5-7-9-13/h5-12H,1-4H3.
What are the key properties of methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate?
methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-4-(2,3,4-trimethoxybenzoyl)furan-3-carboxylate is sourced from PubChem (CID 56955596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).