2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid

C14H12Cl2O7 — CID 126069972

IUPAC2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESCOC(=O)C(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)OC
InChIInChI=1S/C14H12Cl2O7/c1-21-13(19)8(14(20)22-2)3-7-4-9(15)12(10(16)5-7)23-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyCTYQQPCVQJQYIO-UHFFFAOYSA-N
MW363.15 g/mol
LogP2.19
Rot. Bonds6

About 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid

2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid (PubChem CID 126069972) has the molecular formula C14H12Cl2O7 and a molecular weight of 363.15 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
PubChem CID126069972
Molecular FormulaC14H12Cl2O7
Molecular Weight363.15 g/mol
Exact Mass362.00
IUPAC Name2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
SMILESCOC(=O)C(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)OC
InChIInChI=1S/C14H12Cl2O7/c1-21-13(19)8(14(20)22-2)3-7-4-9(15)12(10(16)5-7)23-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyCTYQQPCVQJQYIO-UHFFFAOYSA-N
XLogP2.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
2-[2,6-dichloro-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990106
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
CID 6240734
2-[2-chloro-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 126270328
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126071501
dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate
CID 126053971
2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
CID 154090124
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid (CID 126069972) is 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid is COC(=O)C(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)OC.
What is the InChIKey of 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
The InChIKey is CTYQQPCVQJQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O7/c1-21-13(19)8(14(20)22-2)3-7-4-9(15)12(10(16)5-7)23-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid?
2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid has a molecular weight of 363.15 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 126069972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).