3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid

C19H15Cl2NO4 — CID 17058730

IUPAC3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H15Cl2NO4/c1-25-18-6-2-11(19(23)24)8-16(18)22-10-13-4-7-17(26-13)14-5-3-12(20)9-15(14)21/h2-9,22H,10H2,1H3,(H,23,24)
InChIKeyVWKHNSXXUHTMMW-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.57
Rot. Bonds6

About 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid

3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058730) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
PubChem CID17058730
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H15Cl2NO4/c1-25-18-6-2-11(19(23)24)8-16(18)22-10-13-4-7-17(26-13)14-5-3-12(20)9-15(14)21/h2-9,22H,10H2,1H3,(H,23,24)
InChIKeyVWKHNSXXUHTMMW-UHFFFAOYSA-N
XLogP5.57
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208246
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 17058404
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-methoxybenzoic acid
CID 28677113
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid
CID 98339863
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid (CID 17058730) is 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The InChIKey is VWKHNSXXUHTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c1-25-18-6-2-11(19(23)24)8-16(18)22-10-13-4-7-17(26-13)14-5-3-12(20)9-15(14)21/h2-9,22H,10H2,1H3,(H,23,24).
What are the key properties of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid has a molecular weight of 392.24 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).