2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid

C18H13Cl2NO3 — CID 6240734

IUPAC2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
SMILESCc1cccc(/C(C#N)=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)c1
InChIInChI=1S/C18H13Cl2NO3/c1-11-3-2-4-13(5-11)14(9-21)6-12-7-15(19)18(16(20)8-12)24-10-17(22)23/h2-8H,10H2,1H3,(H,22,23)/b14-6+
InChIKeyVMQIVNCMQDURNY-MKMNVTDBSA-N
MW362.21 g/mol
LogP4.83
Rot. Bonds5

About 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid (PubChem CID 6240734) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
PubChem CID6240734
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
SMILESCc1cccc(/C(C#N)=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)c1
InChIInChI=1S/C18H13Cl2NO3/c1-11-3-2-4-13(5-11)14(9-21)6-12-7-15(19)18(16(20)8-12)24-10-17(22)23/h2-8H,10H2,1H3,(H,22,23)/b14-6+
InChIKeyVMQIVNCMQDURNY-MKMNVTDBSA-N
XLogP4.83
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126051646
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126051284
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126266876

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid (CID 6240734) is 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid is Cc1cccc(/C(C#N)=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is VMQIVNCMQDURNY-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c1-11-3-2-4-13(5-11)14(9-21)6-12-7-15(19)18(16(20)8-12)24-10-17(22)23/h2-8H,10H2,1H3,(H,22,23)/b14-6+.
What are the key properties of 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid?
2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 362.21 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 6240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).