2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

C18H15ClO5 — CID 6434030

IUPAC2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H15ClO5/c1-23-16-5-3-2-4-12(16)6-8-15(20)14-10-13(19)7-9-17(14)24-11-18(21)22/h2-10H,11H2,1H3,(H,21,22)/b8-6+
InChIKeyNFDFMINPBPDHEE-SOFGYWHQSA-N
MW346.77 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 6434030) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID6434030
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H15ClO5/c1-23-16-5-3-2-4-12(16)6-8-15(20)14-10-13(19)7-9-17(14)24-11-18(21)22/h2-10H,11H2,1H3,(H,21,22)/b8-6+
InChIKeyNFDFMINPBPDHEE-SOFGYWHQSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (CID 6434030) is 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is NFDFMINPBPDHEE-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-23-16-5-3-2-4-12(16)6-8-15(20)14-10-13(19)7-9-17(14)24-11-18(21)22/h2-10H,11H2,1H3,(H,21,22)/b8-6+.
What are the key properties of 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 346.77 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 6434030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).