(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid

C18H18O4 — CID 843234

IUPAC(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C
InChIInChI=1S/C18H18O4/c1-13-5-3-4-6-16(13)22-12-15-11-14(8-10-18(19)20)7-9-17(15)21-2/h3-11H,12H2,1-2H3,(H,19,20)/b10-8+
InChIKeyFOMRZDQEPYLFFG-CSKARUKUSA-N
MW298.34 g/mol
LogP3.68
Rot. Bonds6

About (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 843234) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID843234
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C
InChIInChI=1S/C18H18O4/c1-13-5-3-4-6-16(13)22-12-15-11-14(8-10-18(19)20)7-9-17(15)21-2/h3-11H,12H2,1-2H3,(H,19,20)/b10-8+
InChIKeyFOMRZDQEPYLFFG-CSKARUKUSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid (CID 843234) is (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C.
What is the InChIKey of (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FOMRZDQEPYLFFG-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-5-3-4-6-16(13)22-12-15-11-14(8-10-18(19)20)7-9-17(15)21-2/h3-11H,12H2,1-2H3,(H,19,20)/b10-8+.
What are the key properties of (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 843234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).