5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid

C13H10Cl2O4 — CID 43620839

IUPAC5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2ccc(Cl)c(Cl)c2)oc1C(=O)O
InChIInChI=1S/C13H10Cl2O4/c1-7-4-9(19-12(7)13(16)17)6-18-8-2-3-10(14)11(15)5-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyNYQHBWULPLQUIK-UHFFFAOYSA-N
MW301.13 g/mol
LogP4.17
Rot. Bonds4

About 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid

5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43620839) has the molecular formula C13H10Cl2O4 and a molecular weight of 301.13 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43620839
Molecular FormulaC13H10Cl2O4
Molecular Weight301.13 g/mol
Exact Mass300.00
IUPAC Name5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(COc2ccc(Cl)c(Cl)c2)oc1C(=O)O
InChIInChI=1S/C13H10Cl2O4/c1-7-4-9(19-12(7)13(16)17)6-18-8-2-3-10(14)11(15)5-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyNYQHBWULPLQUIK-UHFFFAOYSA-N
XLogP4.17
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 61398917
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620729
5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 62785010
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
5-[[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-3-methylfuran-2-carboxylic acid
CID 75534663
3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
CID 103288809
3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
CID 43620802
[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methanamine
CID 62485761
5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620804
5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 62113250

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid (CID 43620839) is 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(COc2ccc(Cl)c(Cl)c2)oc1C(=O)O.
What is the InChIKey of 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is NYQHBWULPLQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O4/c1-7-4-9(19-12(7)13(16)17)6-18-8-2-3-10(14)11(15)5-8/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid?
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 301.13 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).