(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid

C18H21ClO6 — CID 132538844

IUPAC(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
SMILESCCOC(=O)/C=C/c1ccc(Cl)cc1[C@H](OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H21ClO6/c1-5-24-14(20)9-7-11-6-8-12(19)10-13(11)15(16(21)22)25-17(23)18(2,3)4/h6-10,15H,5H2,1-4H3,(H,21,22)/b9-7+/t15-/m0/s1
InChIKeyDFKHZFAWHXODLL-HEWZJLJBSA-N
MW368.81 g/mol
LogP3.63
Rot. Bonds6

About (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid

(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid (PubChem CID 132538844) has the molecular formula C18H21ClO6 and a molecular weight of 368.81 g/mol. Its IUPAC name is (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
PubChem CID132538844
Molecular FormulaC18H21ClO6
Molecular Weight368.81 g/mol
Exact Mass368.10
IUPAC Name(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
SMILESCCOC(=O)/C=C/c1ccc(Cl)cc1[C@H](OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H21ClO6/c1-5-24-14(20)9-7-11-6-8-12(19)10-13(11)15(16(21)22)25-17(23)18(2,3)4/h6-10,15H,5H2,1-4H3,(H,21,22)/b9-7+/t15-/m0/s1
InChIKeyDFKHZFAWHXODLL-HEWZJLJBSA-N
XLogP3.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11009728
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ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
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ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66736934
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
The IUPAC name of (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid (CID 132538844) is (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid.
What is the SMILES notation for (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
The canonical SMILES for (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid is CCOC(=O)/C=C/c1ccc(Cl)cc1[C@H](OC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
The InChIKey is DFKHZFAWHXODLL-HEWZJLJBSA-N. The full InChI is InChI=1S/C18H21ClO6/c1-5-24-14(20)9-7-11-6-8-12(19)10-13(11)15(16(21)22)25-17(23)18(2,3)4/h6-10,15H,5H2,1-4H3,(H,21,22)/b9-7+/t15-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
(2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid has a molecular weight of 368.81 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid is sourced from PubChem (CID 132538844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).