(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid

C10H8Cl2O3 — CID 99769967

IUPAC(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Cl)c(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C10H8Cl2O3/c1-15-6-4-8(11)7(9(12)5-6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyMUXHHKUVHHNNIX-NSCUHMNNSA-N
MW247.08 g/mol
LogP3.10
Rot. Bonds3

About (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 99769967) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
PubChem CID99769967
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Cl)c(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C10H8Cl2O3/c1-15-6-4-8(11)7(9(12)5-6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyMUXHHKUVHHNNIX-NSCUHMNNSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.10
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)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
2-ethylhexyl (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoate
CID 162345640
1,3-dichloro-5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 125465485
(E)-3-(3-fluoro-2-formyl-5-methoxyphenyl)prop-2-enoic acid
CID 171009636
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid (CID 99769967) is (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid is COc1cc(Cl)c(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is MUXHHKUVHHNNIX-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-15-6-4-8(11)7(9(12)5-6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 247.08 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 99769967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).