2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate

C19H17O5- — CID 7174474

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate
SMILESCOc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)c(C(=O)[O-])c1
InChIInChI=1S/C19H18O5/c1-11-4-8-16(23-11)18(17-9-5-12(2)24-17)14-7-6-13(22-3)10-15(14)19(20)21/h4-10,18H,1-3H3,(H,20,21)/p-1
InChIKeyFZSASBAJIISFJA-UHFFFAOYSA-M
MW325.34 g/mol
LogP3.04
Rot. Bonds5

About 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate

2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate (PubChem CID 7174474) has the molecular formula C19H17O5- and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate
PubChem CID7174474
Molecular FormulaC19H17O5-
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate
SMILESCOc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)c(C(=O)[O-])c1
InChIInChI=1S/C19H18O5/c1-11-4-8-16(23-11)18(17-9-5-12(2)24-17)14-7-6-13(22-3)10-15(14)19(20)21/h4-10,18H,1-3H3,(H,20,21)/p-1
InChIKeyFZSASBAJIISFJA-UHFFFAOYSA-M
XLogP3.04
TPSA75.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dichloroethyl)-5-methoxybenzoate
CID 6920239
2-ethyl-4-methoxybenzoate
CID 23362607
(4-methoxy-2-methylphenyl)-(5-methylfuran-2-yl)methanamine
CID 43464444
2,4-dimethoxybenzoate
CID 6947027
2-(carboxylatomethyl)-5-methoxybenzoate
CID 2305422
2-acetamido-5-methoxybenzoate
CID 6928297
N-[2-[bis(5-methylfuran-2-yl)methyl]-5-bromophenyl]acetamide
CID 11603459
5-methoxy-N-[1-(5-methylfuran-2-yl)propyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 58892062
3-(2,4-dimethoxyphenyl)-2-methylbenzoate
CID 86307310
3-(2,5-dimethoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 134046801
2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol
CID 10959272
4-methoxy-2-[(5-methylfuran-2-yl)methoxy]benzoic acid
CID 61379364

Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate (CID 7174474) is 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate is COc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)c(C(=O)[O-])c1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate?
The InChIKey is FZSASBAJIISFJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18O5/c1-11-4-8-16(23-11)18(17-9-5-12(2)24-17)14-7-6-13(22-3)10-15(14)19(20)21/h4-10,18H,1-3H3,(H,20,21)/p-1.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate?
2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate has a molecular weight of 325.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate is sourced from PubChem (CID 7174474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).