ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate

C18H17ClO2 — CID 177411862

IUPACethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C/Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H17ClO2/c1-2-21-18(20)16(15-10-6-7-11-17(15)19)13-12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b16-13+
InChIKeyAGDMFLXNHGPJDF-DTQAZKPQSA-N
MW300.79 g/mol
LogP4.53
Rot. Bonds5

About ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate

ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate (PubChem CID 177411862) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
PubChem CID177411862
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Nameethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C/Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H17ClO2/c1-2-21-18(20)16(15-10-6-7-11-17(15)19)13-12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b16-13+
InChIKeyAGDMFLXNHGPJDF-DTQAZKPQSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 71817481
3,3-diethoxyprop-2-enylbenzene
CID 68782187
ethyl (Z)-3-chloro-5-phenylpent-3-enoate
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ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
CID 15457856
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 2-(2-aminophenyl)but-2-enoate
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diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
ethyl 2-(2-phenylphenyl)but-2-enoate
CID 141332737
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91126025

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate (CID 177411862) is ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate is CCOC(=O)/C(=C/Cc1ccccc1)c1ccccc1Cl.
What is the InChIKey of ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate?
The InChIKey is AGDMFLXNHGPJDF-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-2-21-18(20)16(15-10-6-7-11-17(15)19)13-12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b16-13+.
What are the key properties of ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate?
ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate has a molecular weight of 300.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate is sourced from PubChem (CID 177411862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).