(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate

C18H17ClO3 — CID 731144

IUPAC(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H17ClO3/c1-3-21-16-8-4-14(5-9-16)6-11-18(20)22-17-10-7-15(19)12-13(17)2/h4-12H,3H2,1-2H3
InChIKeyKKFALDFHCWDMMU-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.67
Rot. Bonds5

About (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate

(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 731144) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID731144
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H17ClO3/c1-3-21-16-8-4-14(5-9-16)6-11-18(20)22-17-10-7-15(19)12-13(17)2/h4-12H,3H2,1-2H3
InChIKeyKKFALDFHCWDMMU-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.67
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

(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126
(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19181764
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19181707
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
(E)-N-(2,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227087
S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
CID 678954
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate (CID 731144) is (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2C)cc1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is KKFALDFHCWDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-3-21-16-8-4-14(5-9-16)6-11-18(20)22-17-10-7-15(19)12-13(17)2/h4-12H,3H2,1-2H3.
What are the key properties of (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 316.78 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 731144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).