ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate

C20H21ClO3 — CID 54364590

IUPACethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate
SMILESCCCOc1cccc(C(=CC(=O)OCC)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H21ClO3/c1-3-11-24-18-10-6-8-16(13-18)19(14-20(22)23-4-2)15-7-5-9-17(21)12-15/h5-10,12-14H,3-4,11H2,1-2H3
InChIKeyUOWRGEHCRWLCIM-UHFFFAOYSA-N
MW344.84 g/mol
LogP5.12
Rot. Bonds7

About ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate

ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate (PubChem CID 54364590) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate
PubChem CID54364590
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Nameethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate
SMILESCCCOc1cccc(C(=CC(=O)OCC)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H21ClO3/c1-3-11-24-18-10-6-8-16(13-18)19(14-20(22)23-4-2)15-7-5-9-17(21)12-15/h5-10,12-14H,3-4,11H2,1-2H3
InChIKeyUOWRGEHCRWLCIM-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
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

(Z)-3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate
CID 19421656
N-[4-[(3-chlorobenzoyl)amino]phenyl]-3-propoxybenzamide
CID 2289371
3-propoxybenzamide
CID 22311435
(2,4-dichlorophenyl)-(3-propoxyphenyl)methanone
CID 63492692
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
propan-2-yl 3-propoxybenzoate
CID 60979538
2-methyl-1-(3-propoxyphenyl)butan-1-one
CID 115788060
1-(3-chlorophenyl)-3-(3-propoxyphenyl)urea
CID 17096715
ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
CID 170923420
ethyl 2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetate
CID 62027570
N,N-dimethyl-3-propoxybenzamide
CID 28639811
acetyl 3-propoxybenzoate
CID 54339605

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate (CID 54364590) is ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate is CCCOc1cccc(C(=CC(=O)OCC)c2cccc(Cl)c2)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate?
The InChIKey is UOWRGEHCRWLCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-3-11-24-18-10-6-8-16(13-18)19(14-20(22)23-4-2)15-7-5-9-17(21)12-15/h5-10,12-14H,3-4,11H2,1-2H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate?
ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate has a molecular weight of 344.84 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-3-(3-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 54364590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).