2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C20H21NO5 — CID 67889860

IUPAC2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCC(O)c1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1C(C)O
InChIInChI=1S/C20H21NO5/c1-12(22)15-9-7-14(11-17(15)13(2)23)8-10-19(24)21-18-6-4-3-5-16(18)20(25)26/h3-13,22-23H,1-2H3,(H,21,24)(H,25,26)/b10-8+
InChIKeyGKKHSKSADQKMFP-CSKARUKUSA-N
MW355.39 g/mol
LogP3.14
Rot. Bonds6

About 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 67889860) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID67889860
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCC(O)c1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1C(C)O
InChIInChI=1S/C20H21NO5/c1-12(22)15-9-7-14(11-17(15)13(2)23)8-10-19(24)21-18-6-4-3-5-16(18)20(25)26/h3-13,22-23H,1-2H3,(H,21,24)(H,25,26)/b10-8+
InChIKeyGKKHSKSADQKMFP-CSKARUKUSA-N
XLogP3.14
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
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-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
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-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(4-but-3-ynyl-3-ethylphenyl)prop-2-enoyl]amino]benzoic acid
CID 135301249
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 67889860) is 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid is CC(O)c1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1C(C)O.
What is the InChIKey of 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is GKKHSKSADQKMFP-CSKARUKUSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12(22)15-9-7-14(11-17(15)13(2)23)8-10-19(24)21-18-6-4-3-5-16(18)20(25)26/h3-13,22-23H,1-2H3,(H,21,24)(H,25,26)/b10-8+.
What are the key properties of 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 67889860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).