2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate

C18H25ClO3 — CID 138756433

IUPAC2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H25ClO3/c1-4-6-7-14(5-2)13-22-18(20)11-9-15-8-10-17(21-3)16(19)12-15/h8-12,14H,4-7,13H2,1-3H3/b11-9+
InChIKeyGGMUXKMHSTUOBE-PKNBQFBNSA-N
MW324.85 g/mol
LogP5.12
Rot. Bonds9

About 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate

2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate (PubChem CID 138756433) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
PubChem CID138756433
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H25ClO3/c1-4-6-7-14(5-2)13-22-18(20)11-9-15-8-10-17(21-3)16(19)12-15/h8-12,14H,4-7,13H2,1-3H3/b11-9+
InChIKeyGGMUXKMHSTUOBE-PKNBQFBNSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 55.12
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

2-ethylhexyl (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoate
CID 162345640
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701260
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate (CID 138756433) is 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is GGMUXKMHSTUOBE-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-4-6-7-14(5-2)13-22-18(20)11-9-15-8-10-17(21-3)16(19)12-15/h8-12,14H,4-7,13H2,1-3H3/b11-9+.
What are the key properties of 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 324.85 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 138756433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).