(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid

C17H14Cl2O3 — CID 170873346

IUPAC(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H14Cl2O3/c1-11(17(20)21)7-13-8-14(18)16(15(19)9-13)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21)/b11-7+
InChIKeyFTAPXOMNMYCTKL-YRNVUSSQSA-N
MW337.20 g/mol
LogP5.06
Rot. Bonds5

About (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170873346) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170873346
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H14Cl2O3/c1-11(17(20)21)7-13-8-14(18)16(15(19)9-13)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21)/b11-7+
InChIKeyFTAPXOMNMYCTKL-YRNVUSSQSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.20
LogP ≤ 55.06
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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Related Compounds

(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid (CID 170873346) is (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid is C/C(=C\c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)C(=O)O.
What is the InChIKey of (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is FTAPXOMNMYCTKL-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-11(17(20)21)7-13-8-14(18)16(15(19)9-13)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,21)/b11-7+.
What are the key properties of (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 337.20 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-4-phenylmethoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).