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

C18H17ClO3 — CID 91684542

IUPACethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClO3/c1-2-21-18(20)12-9-14-7-10-16(11-8-14)22-13-15-5-3-4-6-17(15)19/h3-12H,2,13H2,1H3/b12-9+
InChIKeyRWORSKRJXBJZDJ-FMIVXFBMSA-N
MW316.78 g/mol
LogP4.50
Rot. Bonds6

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

ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684542) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684542
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Nameethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClO3/c1-2-21-18(20)12-9-14-7-10-16(11-8-14)22-13-15-5-3-4-6-17(15)19/h3-12H,2,13H2,1H3/b12-9+
InChIKeyRWORSKRJXBJZDJ-FMIVXFBMSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.50
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

methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
[[(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]thiourea
CID 102535052
(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7574706
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 141480414
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684542) is ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is RWORSKRJXBJZDJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-2-21-18(20)12-9-14-7-10-16(11-8-14)22-13-15-5-3-4-6-17(15)19/h3-12H,2,13H2,1H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 316.78 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).