2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid

C21H23NO5 — CID 134470018

IUPAC2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1cc(CCC(=O)Nc2ccccc2C(=O)O)ccc1OC1CCC1
InChIInChI=1S/C21H23NO5/c1-26-19-13-14(9-11-18(19)27-15-5-4-6-15)10-12-20(23)22-17-8-3-2-7-16(17)21(24)25/h2-3,7-9,11,13,15H,4-6,10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyWMWUWQBHMBPGKU-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.90
Rot. Bonds8

About 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid

2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid (PubChem CID 134470018) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
PubChem CID134470018
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1cc(CCC(=O)Nc2ccccc2C(=O)O)ccc1OC1CCC1
InChIInChI=1S/C21H23NO5/c1-26-19-13-14(9-11-18(19)27-15-5-4-6-15)10-12-20(23)22-17-8-3-2-7-16(17)21(24)25/h2-3,7-9,11,13,15H,4-6,10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyWMWUWQBHMBPGKU-UHFFFAOYSA-N
XLogP3.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
CID 135191375
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide
CID 28579202
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200
N-[2-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 25499840
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
3-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 38999781
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
3-(3,4-dimethoxyphenyl)-N-(2-ethylsulfanylphenyl)propanamide
CID 92677216
N'-[3-(3,4-dimethoxyphenyl)propanoyl]cyclopropanecarbohydrazide
CID 26798763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid (CID 134470018) is 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid is COc1cc(CCC(=O)Nc2ccccc2C(=O)O)ccc1OC1CCC1.
What is the InChIKey of 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid?
The InChIKey is WMWUWQBHMBPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-26-19-13-14(9-11-18(19)27-15-5-4-6-15)10-12-20(23)22-17-8-3-2-7-16(17)21(24)25/h2-3,7-9,11,13,15H,4-6,10,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid?
2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 134470018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).