(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid

C19H17NO5 — CID 10806988

IUPAC(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)c1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H17NO5/c1-13(11-17(21)22)18(23)15-7-9-16(10-8-15)20-19(24)25-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)(H,21,22)/b13-11-
InChIKeyNYVZOQNAYGUFMG-QBFSEMIESA-N
MW339.35 g/mol
LogP3.65
Rot. Bonds6

About (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid

(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid (PubChem CID 10806988) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid
PubChem CID10806988
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)c1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H17NO5/c1-13(11-17(21)22)18(23)15-7-9-16(10-8-15)20-19(24)25-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)(H,21,22)/b13-11-
InChIKeyNYVZOQNAYGUFMG-QBFSEMIESA-N
XLogP3.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid (CID 10806988) is (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid is C/C(=C/C(=O)O)C(=O)c1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid?
The InChIKey is NYVZOQNAYGUFMG-QBFSEMIESA-N. The full InChI is InChI=1S/C19H17NO5/c1-13(11-17(21)22)18(23)15-7-9-16(10-8-15)20-19(24)25-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,24)(H,21,22)/b13-11-.
What are the key properties of (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid has a molecular weight of 339.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid is sourced from PubChem (CID 10806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).