[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H17ClO4 — CID 8663582

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)c2ccccc2Cl)ccc1O
InChIInChI=1S/C18H17ClO4/c1-12(14-5-3-4-6-15(14)19)23-18(21)10-8-13-7-9-16(20)17(11-13)22-2/h3-12,20H,1-2H3/b10-8+/t12-/m0/s1
InChIKeyHRTAEDAVUDAPCG-OANVXVOSSA-N
MW332.78 g/mol
LogP4.37
Rot. Bonds5

About [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 8663582) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID8663582
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)c2ccccc2Cl)ccc1O
InChIInChI=1S/C18H17ClO4/c1-12(14-5-3-4-6-15(14)19)23-18(21)10-8-13-7-9-16(20)17(11-13)22-2/h3-12,20H,1-2H3/b10-8+/t12-/m0/s1
InChIKeyHRTAEDAVUDAPCG-OANVXVOSSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[(1S)-1-(4-fluorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765911
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766265
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 8663582) is [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)c2ccccc2Cl)ccc1O.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is HRTAEDAVUDAPCG-OANVXVOSSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12(14-5-3-4-6-15(14)19)23-18(21)10-8-13-7-9-16(20)17(11-13)22-2/h3-12,20H,1-2H3/b10-8+/t12-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 332.78 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8663582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).