3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid

C20H21NO3 — CID 102374289

IUPAC3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid
SMILESCC(C)(C)C(=O)Nc1cccc(/C=C\c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H21NO3/c1-20(2,3)19(24)21-17-9-5-7-15(13-17)11-10-14-6-4-8-16(12-14)18(22)23/h4-13H,1-3H3,(H,21,24)(H,22,23)/b11-10-
InChIKeyDKRLAGZOAIIDND-KHPPLWFESA-N
MW323.39 g/mol
LogP4.54
Rot. Bonds4

About 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid

3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid (PubChem CID 102374289) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid
PubChem CID102374289
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid
SMILESCC(C)(C)C(=O)Nc1cccc(/C=C\c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H21NO3/c1-20(2,3)19(24)21-17-9-5-7-15(13-17)11-10-14-6-4-8-16(12-14)18(22)23/h4-13H,1-3H3,(H,21,24)(H,22,23)/b11-10-
InChIKeyDKRLAGZOAIIDND-KHPPLWFESA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
N-(3-acetylphenyl)-3,5-bis(2,2-dimethylpropanoylamino)benzamide
CID 17171661
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-(2-bromoethenyl)benzoic acid
CID 151248021
2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide
CID 55536081
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
3-(2-methoxyethenyl)benzoic acid
CID 70467435

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid (CID 102374289) is 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid is CC(C)(C)C(=O)Nc1cccc(/C=C\c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid?
The InChIKey is DKRLAGZOAIIDND-KHPPLWFESA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)19(24)21-17-9-5-7-15(13-17)11-10-14-6-4-8-16(12-14)18(22)23/h4-13H,1-3H3,(H,21,24)(H,22,23)/b11-10-.
What are the key properties of 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid?
3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 102374289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).