(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid

C19H13NO5 — CID 143173271

IUPAC(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C(=O)N=O)cc1
InChIInChI=1S/C19H13NO5/c1-12(14-7-9-16(10-8-14)19(24)20-25)18(23)15-5-2-13(3-6-15)4-11-17(21)22/h2-11H,1H2,(H,21,22)/b11-4+
InChIKeyGDMNWDVVVOBBRN-NYYWCZLTSA-N
MW335.32 g/mol
LogP3.59
Rot. Bonds6

About (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid (PubChem CID 143173271) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
PubChem CID143173271
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C(=O)N=O)cc1
InChIInChI=1S/C19H13NO5/c1-12(14-7-9-16(10-8-14)19(24)20-25)18(23)15-5-2-13(3-6-15)4-11-17(21)22/h2-11H,1H2,(H,21,22)/b11-4+
InChIKeyGDMNWDVVVOBBRN-NYYWCZLTSA-N
XLogP3.59
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
CID 18348041
(E)-3-[4-(2-phenylprop-2-enimidoyl)phenyl]prop-2-enoic acid
CID 143173285
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-[4-[2-(3,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 157474074
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
acetic acid;3-(4-acetylphenyl)prop-2-enamide
CID 175181173
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid (CID 143173271) is (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid is C=C(C(=O)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C(=O)N=O)cc1.
What is the InChIKey of (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
The InChIKey is GDMNWDVVVOBBRN-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H13NO5/c1-12(14-7-9-16(10-8-14)19(24)20-25)18(23)15-5-2-13(3-6-15)4-11-17(21)22/h2-11H,1H2,(H,21,22)/b11-4+.
What are the key properties of (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid has a molecular weight of 335.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 143173271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).