2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid

C22H22N2O4 — CID 56596415

IUPAC2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid
SMILESCCCCc1cnc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1
InChIInChI=1S/C22H22N2O4/c1-2-3-6-15-11-16-7-4-10-19(21(16)23-13-15)22(27)24-17-8-5-9-18(12-17)28-14-20(25)26/h4-5,7-13H,2-3,6,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyIWBSQZRWEQRPBO-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.29
Rot. Bonds8

About 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid

2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid (PubChem CID 56596415) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid
PubChem CID56596415
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid
SMILESCCCCc1cnc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1
InChIInChI=1S/C22H22N2O4/c1-2-3-6-15-11-16-7-4-10-19(21(16)23-13-15)22(27)24-17-8-5-9-18(12-17)28-14-20(25)26/h4-5,7-13H,2-3,6,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyIWBSQZRWEQRPBO-UHFFFAOYSA-N
XLogP4.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(7-methylnaphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 66661015
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CID 56596412
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-[3-(1,2-oxazole-5-carbonylamino)phenoxy]acetic acid
CID 55148878
2-[3-(thiadiazole-5-carbonylamino)phenoxy]acetic acid
CID 61058223
2-hexoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 17086084
2-chloro-N-[3-(3-phenylpropoxy)phenyl]benzamide
CID 17133169
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-anilino-N-(3-hexoxyphenyl)benzamide
CID 54784866
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
N-(3-hexoxyphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130484

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid (CID 56596415) is 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid is CCCCc1cnc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1.
What is the InChIKey of 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is IWBSQZRWEQRPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-3-6-15-11-16-7-4-10-19(21(16)23-13-15)22(27)24-17-8-5-9-18(12-17)28-14-20(25)26/h4-5,7-13H,2-3,6,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid?
2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-butylquinoline-8-carbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 56596415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).