(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C19H19ClO2 — CID 7574706

IUPAC(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)OCc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClO2/c1-14(2)16-10-7-15(8-11-16)9-12-19(21)22-13-17-5-3-4-6-18(17)20/h3-12,14H,13H2,1-2H3/b12-9+
InChIKeyRBLMVWMBKUCRKP-FMIVXFBMSA-N
MW314.81 g/mol
LogP5.22
Rot. Bonds5

About (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 7574706) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID7574706
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)OCc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClO2/c1-14(2)16-10-7-15(8-11-16)9-12-19(21)22-13-17-5-3-4-6-18(17)20/h3-12,14H,13H2,1-2H3/b12-9+
InChIKeyRBLMVWMBKUCRKP-FMIVXFBMSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.22
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

benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate
CID 150950859
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 42984269
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
(E)-N'-[2-(2-chlorophenoxy)acetyl]-3-(4-propan-2-ylphenyl)prop-2-enehydrazide
CID 9470192
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 6998811
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 7574706) is (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C/C(=O)OCc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is RBLMVWMBKUCRKP-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19ClO2/c1-14(2)16-10-7-15(8-11-16)9-12-19(21)22-13-17-5-3-4-6-18(17)20/h3-12,14H,13H2,1-2H3/b12-9+.
What are the key properties of (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 314.81 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 7574706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).