ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate

C24H26Cl2O6 — CID 68802326

IUPACethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate
SMILESC=CCOc1cc(C(=O)OCC)ccc1Cl.C=CCc1c(C(=O)OCC)ccc(Cl)c1O
InChIInChI=1S/2C12H13ClO3/c1-3-7-16-11-8-9(5-6-10(11)13)12(14)15-4-2;1-3-5-8-9(12(15)16-4-2)6-7-10(13)11(8)14/h3,5-6,8H,1,4,7H2,2H3;3,6-7,14H,1,4-5H2,2H3
InChIKeyAPERCNYNVKUHIU-UHFFFAOYSA-N
MW481.37 g/mol
LogP6.03
Rot. Bonds9

About ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate

ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate (PubChem CID 68802326) has the molecular formula C24H26Cl2O6 and a molecular weight of 481.37 g/mol. Its IUPAC name is ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate
PubChem CID68802326
Molecular FormulaC24H26Cl2O6
Molecular Weight481.37 g/mol
Exact Mass480.11
IUPAC Nameethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate
SMILESC=CCOc1cc(C(=O)OCC)ccc1Cl.C=CCc1c(C(=O)OCC)ccc(Cl)c1O
InChIInChI=1S/2C12H13ClO3/c1-3-7-16-11-8-9(5-6-10(11)13)12(14)15-4-2;1-3-5-8-9(12(15)16-4-2)6-7-10(13)11(8)14/h3,5-6,8H,1,4,7H2,2H3;3,6-7,14H,1,4-5H2,2H3
InChIKeyAPERCNYNVKUHIU-UHFFFAOYSA-N
XLogP6.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
4-chloro-3-hydroxy-2-prop-2-enylbenzoic acid
CID 141207283
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CID 174358590
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 2-hydroxy-3-prop-2-enylbenzoate
CID 71331435
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 2-chloro-4-[(4-methoxy-3-prop-2-enylbenzoyl)amino]benzoate
CID 92683570
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
ethyl 3-[2-(2-chloro-5-ethoxycarbonylphenyl)but-3-enyl]-4-prop-1-en-2-ylbenzoate
CID 163608414
ethyl 4-amino-3-(3,4-dichlorophenoxy)benzoate
CID 82775766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate?
The IUPAC name of ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate (CID 68802326) is ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate.
What is the SMILES notation for ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate?
The canonical SMILES for ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate is C=CCOc1cc(C(=O)OCC)ccc1Cl.C=CCc1c(C(=O)OCC)ccc(Cl)c1O.
What is the InChIKey of ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate?
The InChIKey is APERCNYNVKUHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13ClO3/c1-3-7-16-11-8-9(5-6-10(11)13)12(14)15-4-2;1-3-5-8-9(12(15)16-4-2)6-7-10(13)11(8)14/h3,5-6,8H,1,4,7H2,2H3;3,6-7,14H,1,4-5H2,2H3.
What are the key properties of ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate?
ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate has a molecular weight of 481.37 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-hydroxy-2-prop-2-enylbenzoate;ethyl 4-chloro-3-prop-2-enoxybenzoate is sourced from PubChem (CID 68802326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).