(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid

C17H16O3 — CID 82092538

IUPAC(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
SMILESCOc1ccccc1-c1ccc(/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C17H16O3/c1-12(11-17(18)19)13-7-9-14(10-8-13)15-5-3-4-6-16(15)20-2/h3-11H,1-2H3,(H,18,19)/b12-11+
InChIKeyMQRCRUBDVDQOPD-VAWYXSNFSA-N
MW268.31 g/mol
LogP3.85
Rot. Bonds4

About (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid

(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid (PubChem CID 82092538) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
PubChem CID82092538
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
SMILESCOc1ccccc1-c1ccc(/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C17H16O3/c1-12(11-17(18)19)13-7-9-14(10-8-13)15-5-3-4-6-16(15)20-2/h3-11H,1-2H3,(H,18,19)/b12-11+
InChIKeyMQRCRUBDVDQOPD-VAWYXSNFSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
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 (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid (CID 82092538) is (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid is COc1ccccc1-c1ccc(/C(C)=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid?
The InChIKey is MQRCRUBDVDQOPD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H16O3/c1-12(11-17(18)19)13-7-9-14(10-8-13)15-5-3-4-6-16(15)20-2/h3-11H,1-2H3,(H,18,19)/b12-11+.
What are the key properties of (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid?
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 82092538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).