(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid

C20H17NO6 — CID 71717789

IUPAC(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc(/C(O)=C\C(=O)C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO6/c1-27-16-8-5-13(6-9-16)7-10-19(24)21-15-4-2-3-14(11-15)17(22)12-18(23)20(25)26/h2-12,22H,1H3,(H,21,24)(H,25,26)/b10-7+,17-12+
InChIKeyODAPGHPTSBVWDK-KQOXKNJESA-N
MW367.36 g/mol
LogP2.90
Rot. Bonds7

About (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid

(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid (PubChem CID 71717789) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
PubChem CID71717789
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc(/C(O)=C\C(=O)C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO6/c1-27-16-8-5-13(6-9-16)7-10-19(24)21-15-4-2-3-14(11-15)17(22)12-18(23)20(25)26/h2-12,22H,1H3,(H,21,24)(H,25,26)/b10-7+,17-12+
InChIKeyODAPGHPTSBVWDK-KQOXKNJESA-N
XLogP2.90
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 157466142
(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
CID 71716578
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(E)-3-(4-methoxyphenyl)-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 17205470
(E)-3-(4-methoxyphenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 886765
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
(E)-3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 6146604

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid (CID 71717789) is (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid is COc1ccc(/C=C/C(=O)Nc2cccc(/C(O)=C\C(=O)C(=O)O)c2)cc1.
What is the InChIKey of (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid?
The InChIKey is ODAPGHPTSBVWDK-KQOXKNJESA-N. The full InChI is InChI=1S/C20H17NO6/c1-27-16-8-5-13(6-9-16)7-10-19(24)21-15-4-2-3-14(11-15)17(22)12-18(23)20(25)26/h2-12,22H,1H3,(H,21,24)(H,25,26)/b10-7+,17-12+.
What are the key properties of (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid?
(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid has a molecular weight of 367.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 71717789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).