2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid

C22H21NO3 — CID 135301249

IUPAC2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC#CCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1CC
InChIInChI=1S/C22H21NO3/c1-3-5-8-18-13-11-16(15-17(18)4-2)12-14-21(24)23-20-10-7-6-9-19(20)22(25)26/h1,6-7,9-15H,4-5,8H2,2H3,(H,23,24)(H,25,26)/b14-12+
InChIKeyIERGXUDYVHFCBZ-WYMLVPIESA-N
MW347.41 g/mol
LogP4.16
Rot. Bonds7

About 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 135301249) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID135301249
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC#CCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1CC
InChIInChI=1S/C22H21NO3/c1-3-5-8-18-13-11-16(15-17(18)4-2)12-14-21(24)23-20-10-7-6-9-19(20)22(25)26/h1,6-7,9-15H,4-5,8H2,2H3,(H,23,24)(H,25,26)/b14-12+
InChIKeyIERGXUDYVHFCBZ-WYMLVPIESA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane
CID 159660841
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid (CID 135301249) is 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid is C#CCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1CC.
What is the InChIKey of 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is IERGXUDYVHFCBZ-WYMLVPIESA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-5-8-18-13-11-16(15-17(18)4-2)12-14-21(24)23-20-10-7-6-9-19(20)22(25)26/h1,6-7,9-15H,4-5,8H2,2H3,(H,23,24)(H,25,26)/b14-12+.
What are the key properties of 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 135301249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).