(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate

C20H21ClO3 — CID 19181707

IUPAC(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C20H21ClO3/c1-4-11-23-17-8-5-16(6-9-17)7-10-19(22)24-18-12-14(2)20(21)15(3)13-18/h5-10,12-13H,4,11H2,1-3H3/b10-7+
InChIKeyBRUYJMKMMJTYPU-JXMROGBWSA-N
MW344.84 g/mol
LogP5.36
Rot. Bonds6

About (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate

(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 19181707) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID19181707
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Name(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C20H21ClO3/c1-4-11-23-17-8-5-16(6-9-17)7-10-19(22)24-18-12-14(2)20(21)15(3)13-18/h5-10,12-13H,4,11H2,1-3H3/b10-7+
InChIKeyBRUYJMKMMJTYPU-JXMROGBWSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate (CID 19181707) is (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is BRUYJMKMMJTYPU-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-4-11-23-17-8-5-16(6-9-17)7-10-19(22)24-18-12-14(2)20(21)15(3)13-18/h5-10,12-13H,4,11H2,1-3H3/b10-7+.
What are the key properties of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate?
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 344.84 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19181707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).