(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C17H14Cl2O3 — CID 6283710

IUPAC(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(COc2c(Cl)cc(/C=C/C(=O)O)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2O3/c1-11-2-4-12(5-3-11)10-22-17-14(18)8-13(9-15(17)19)6-7-16(20)21/h2-9H,10H2,1H3,(H,20,21)/b7-6+
InChIKeyTTZTWTQBLBNUHU-VOTSOKGWSA-N
MW337.20 g/mol
LogP4.98
Rot. Bonds5

About (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6283710) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6283710
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(COc2c(Cl)cc(/C=C/C(=O)O)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2O3/c1-11-2-4-12(5-3-11)10-22-17-14(18)8-13(9-15(17)19)6-7-16(20)21/h2-9H,10H2,1H3,(H,20,21)/b7-6+
InChIKeyTTZTWTQBLBNUHU-VOTSOKGWSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.98
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

3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3,5-dichloro-4-[(4-methylphenyl)methoxy]benzamide
CID 91682782
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126061899
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 6283710) is (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1ccc(COc2c(Cl)cc(/C=C/C(=O)O)cc2Cl)cc1.
What is the InChIKey of (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is TTZTWTQBLBNUHU-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-11-2-4-12(5-3-11)10-22-17-14(18)8-13(9-15(17)19)6-7-16(20)21/h2-9H,10H2,1H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 337.20 g/mol, XLogP of 4.98, 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-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6283710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).