2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid

C24H27NO8 — CID 54120167

IUPAC2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid
SMILESCOCCOCOc1c(OC)cc(C=CC=CC(=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C24H27NO8/c1-29-12-13-32-16-33-23-20(30-2)14-17(15-21(23)31-3)8-4-7-11-22(26)25-19-10-6-5-9-18(19)24(27)28/h4-11,14-15H,12-13,16H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyNNCSOKMGWZYQRE-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.61
Rot. Bonds13

About 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid

2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid (PubChem CID 54120167) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid.

Molecular Properties

Compound Name2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid
PubChem CID54120167
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid
SMILESCOCCOCOc1c(OC)cc(C=CC=CC(=O)Nc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C24H27NO8/c1-29-12-13-32-16-33-23-20(30-2)14-17(15-21(23)31-3)8-4-7-11-22(26)25-19-10-6-5-9-18(19)24(27)28/h4-11,14-15H,12-13,16H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyNNCSOKMGWZYQRE-UHFFFAOYSA-N
XLogP3.61
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
N-[2-(2-hydroxyethoxy)ethyl]-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 67648342
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-N-[4-[5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]butyl]penta-2,4-dienamide
CID 54488772
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 56516538
4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one
CID 70484056
3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid
CID 18518185

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid?
The IUPAC name of 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid (CID 54120167) is 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid.
What is the SMILES notation for 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid?
The canonical SMILES for 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid is COCCOCOc1c(OC)cc(C=CC=CC(=O)Nc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid?
The InChIKey is NNCSOKMGWZYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO8/c1-29-12-13-32-16-33-23-20(30-2)14-17(15-21(23)31-3)8-4-7-11-22(26)25-19-10-6-5-9-18(19)24(27)28/h4-11,14-15H,12-13,16H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid?
2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid has a molecular weight of 457.48 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid is sourced from PubChem (CID 54120167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).