(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid

C17H15NO4 — CID 115339094

IUPAC(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H15NO4/c19-16(20)10-9-13-7-4-8-15(11-13)18-17(21)22-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,18,21)(H,19,20)/b10-9+
InChIKeyFJMGSLIIIIJSII-MDZDMXLPSA-N
MW297.31 g/mol
LogP3.53
Rot. Bonds5

About (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid (PubChem CID 115339094) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
PubChem CID115339094
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H15NO4/c19-16(20)10-9-13-7-4-8-15(11-13)18-17(21)22-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,18,21)(H,19,20)/b10-9+
InChIKeyFJMGSLIIIIJSII-MDZDMXLPSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid (CID 115339094) is (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is FJMGSLIIIIJSII-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16(20)10-9-13-7-4-8-15(11-13)18-17(21)22-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,18,21)(H,19,20)/b10-9+.
What are the key properties of (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).