2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid

C19H15NO3 — CID 90770436

IUPAC2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
SMILESC#Cc1ccc(C(C)=CC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H15NO3/c1-3-14-8-10-15(11-9-14)13(2)12-18(21)20-17-7-5-4-6-16(17)19(22)23/h1,4-12H,2H3,(H,20,21)(H,22,23)
InChIKeyIJHXTTKVCLVJQV-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.41
Rot. Bonds4

About 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid

2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid (PubChem CID 90770436) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
PubChem CID90770436
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
SMILESC#Cc1ccc(C(C)=CC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H15NO3/c1-3-14-8-10-15(11-9-14)13(2)12-18(21)20-17-7-5-4-6-16(17)19(22)23/h1,4-12H,2H3,(H,20,21)(H,22,23)
InChIKeyIJHXTTKVCLVJQV-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.41
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-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
CID 170843062
CID 170843062
2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
CID 22724667
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
CID 22724800
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 22724758
methyl 2-[3-(1-benzothiophen-5-yl)but-2-enoylamino]benzoate
CID 73462090
methyl 2-[[(Z)-3-(1-benzothiophen-5-yl)but-2-enoyl]amino]benzoate
CID 18761651
2-[(2-acetylbenzoyl)amino]benzoic acid
CID 71162267
N-methyl-2-[[(E)-3-phenylpent-2-enoyl]amino]benzamide
CID 110615658

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid (CID 90770436) is 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid is C#Cc1ccc(C(C)=CC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid?
The InChIKey is IJHXTTKVCLVJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-3-14-8-10-15(11-9-14)13(2)12-18(21)20-17-7-5-4-6-16(17)19(22)23/h1,4-12H,2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid?
2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid is sourced from PubChem (CID 90770436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).