3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid

C27H27ClFNO5 — CID 59219230

IUPAC3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cccc(C(=O)O)c3F)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C27H27ClFNO5/c1-3-12-34-19-9-10-21(23(28)15-19)26(31)30-16-18-14-17(8-11-24(18)35-13-4-2)20-6-5-7-22(25(20)29)27(32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNLMZQTYUNWIOPJ-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.35
Rot. Bonds11

About 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid

3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid (PubChem CID 59219230) has the molecular formula C27H27ClFNO5 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
PubChem CID59219230
Molecular FormulaC27H27ClFNO5
Molecular Weight499.97 g/mol
Exact Mass499.16
IUPAC Name3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cccc(C(=O)O)c3F)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C27H27ClFNO5/c1-3-12-34-19-9-10-21(23(28)15-19)26(31)30-16-18-14-17(8-11-24(18)35-13-4-2)20-6-5-7-22(25(20)29)27(32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNLMZQTYUNWIOPJ-UHFFFAOYSA-N
XLogP6.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid (CID 59219230) is 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid is CCCOc1ccc(C(=O)NCc2cc(-c3cccc(C(=O)O)c3F)ccc2OCCC)c(Cl)c1.
What is the InChIKey of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The InChIKey is NLMZQTYUNWIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO5/c1-3-12-34-19-9-10-21(23(28)15-19)26(31)30-16-18-14-17(8-11-24(18)35-13-4-2)20-6-5-7-22(25(20)29)27(32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid has a molecular weight of 499.97 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59219230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).