(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid

C17H21NO5 — CID 87487765

IUPAC(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/C(=C\CO)C(=O)O)cc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(22)18-14-8-5-12(6-9-14)4-7-13(10-11-19)15(20)21/h4-10,19H,11H2,1-3H3,(H,18,22)(H,20,21)/b7-4+,13-10+
InChIKeyNJFJICNVFZQIEN-NJPWYCGFSA-N
MW319.36 g/mol
LogP3.05
Rot. Bonds5

About (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid

(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid (PubChem CID 87487765) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid
PubChem CID87487765
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/C(=C\CO)C(=O)O)cc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(22)18-14-8-5-12(6-9-14)4-7-13(10-11-19)15(20)21/h4-10,19H,11H2,1-3H3,(H,18,22)(H,20,21)/b7-4+,13-10+
InChIKeyNJFJICNVFZQIEN-NJPWYCGFSA-N
XLogP3.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
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tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
N-[4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]phenyl]acetamide
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CID 112980140
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-phenylprop-2-ene-1-sulfinic acid
CID 174875249
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
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CID 112984580

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid (CID 87487765) is (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid is CC(C)(C)OC(=O)Nc1ccc(/C=C/C(=C\CO)C(=O)O)cc1.
What is the InChIKey of (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid?
The InChIKey is NJFJICNVFZQIEN-NJPWYCGFSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(22)18-14-8-5-12(6-9-14)4-7-13(10-11-19)15(20)21/h4-10,19H,11H2,1-3H3,(H,18,22)(H,20,21)/b7-4+,13-10+.
What are the key properties of (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid?
(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid is sourced from PubChem (CID 87487765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).