2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid

C18H14O4 — CID 91538841

IUPAC2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1-c1ccccc1C(=C)C(=O)O
InChIInChI=1S/C18H14O4/c1-11(17(19)20)13-7-3-5-9-15(13)16-10-6-4-8-14(16)12(2)18(21)22/h3-10H,1-2H2,(H,19,20)(H,21,22)
InChIKeyNWAYVHSOMSXYIF-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid

2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 91538841) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID91538841
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1-c1ccccc1C(=C)C(=O)O
InChIInChI=1S/C18H14O4/c1-11(17(19)20)13-7-3-5-9-15(13)16-10-6-4-8-14(16)12(2)18(21)22/h3-10H,1-2H2,(H,19,20)(H,21,22)
InChIKeyNWAYVHSOMSXYIF-UHFFFAOYSA-N
XLogP3.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid (CID 91538841) is 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccccc1-c1ccccc1C(=C)C(=O)O.
What is the InChIKey of 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is NWAYVHSOMSXYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-11(17(19)20)13-7-3-5-9-15(13)16-10-6-4-8-14(16)12(2)18(21)22/h3-10H,1-2H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid?
2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).