4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid

C20H21NO6 — CID 67078911

IUPAC4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid
SMILESCOc1cc(/C=C/C(=O)C(N)c2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-25-16-10-12(11-17(26-2)19(16)27-3)4-9-15(22)18(21)13-5-7-14(8-6-13)20(23)24/h4-11,18H,21H2,1-3H3,(H,23,24)/b9-4+
InChIKeyMJHIFKHSLOSWTD-RUDMXATFSA-N
MW371.39 g/mol
LogP2.69
Rot. Bonds8

About 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid

4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid (PubChem CID 67078911) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid
PubChem CID67078911
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid
SMILESCOc1cc(/C=C/C(=O)C(N)c2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-25-16-10-12(11-17(26-2)19(16)27-3)4-9-15(22)18(21)13-5-7-14(8-6-13)20(23)24/h4-11,18H,21H2,1-3H3,(H,23,24)/b9-4+
InChIKeyMJHIFKHSLOSWTD-RUDMXATFSA-N
XLogP2.69
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 5477763
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3344409
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid (CID 67078911) is 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid is COc1cc(/C=C/C(=O)C(N)c2ccc(C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid?
The InChIKey is MJHIFKHSLOSWTD-RUDMXATFSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-16-10-12(11-17(26-2)19(16)27-3)4-9-15(22)18(21)13-5-7-14(8-6-13)20(23)24/h4-11,18H,21H2,1-3H3,(H,23,24)/b9-4+.
What are the key properties of 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid?
4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-amino-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enyl]benzoic acid is sourced from PubChem (CID 67078911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).