2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

C21H21NO5 — CID 67889721

IUPAC2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC1CCC1
InChIInChI=1S/C21H21NO5/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/h2-3,7-13,15H,4-6H2,1H3,(H,22,23)(H,24,25)/b12-10+
InChIKeyARSQNBRPIUXIAT-ZRDIBKRKSA-N
MW367.40 g/mol
LogP3.98
Rot. Bonds7

About 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 67889721) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID67889721
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC1CCC1
InChIInChI=1S/C21H21NO5/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/h2-3,7-13,15H,4-6H2,1H3,(H,22,23)(H,24,25)/b12-10+
InChIKeyARSQNBRPIUXIAT-ZRDIBKRKSA-N
XLogP3.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-N-(2-cyclopentyloxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55807842
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
2-[[(E)-3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxy-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 134468923
5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
CID 54692122
2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
CID 134470018
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 135290049

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 67889721) is 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC1CCC1.
What is the InChIKey of 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is ARSQNBRPIUXIAT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H21NO5/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/h2-3,7-13,15H,4-6H2,1H3,(H,22,23)(H,24,25)/b12-10+.
What are the key properties of 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 367.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 67889721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).