ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate

C19H19ClO3 — CID 91684640

IUPACethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(Cl)c1
InChIInChI=1S/C19H19ClO3/c1-3-22-19(21)11-9-15-8-10-18(17(20)12-15)23-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3/b11-9+
InChIKeyIJJCVYUJQBBGIY-PKNBQFBNSA-N
MW330.81 g/mol
LogP4.80
Rot. Bonds6

About ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate

ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684640) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684640
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Nameethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(Cl)c1
InChIInChI=1S/C19H19ClO3/c1-3-22-19(21)11-9-15-8-10-18(17(20)12-15)23-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3/b11-9+
InChIKeyIJJCVYUJQBBGIY-PKNBQFBNSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
5-[(E)-2-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685401
3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 162258184
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3610452
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 91684640) is ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is IJJCVYUJQBBGIY-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H19ClO3/c1-3-22-19(21)11-9-15-8-10-18(17(20)12-15)23-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 330.81 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).