4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid

C24H17Cl2NO3 — CID 21374957

IUPAC4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(/C(C#N)=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)cc1
InChIInChI=1S/C24H17Cl2NO3/c1-15-2-6-18(7-3-15)20(13-27)10-17-11-21(25)23(22(26)12-17)30-14-16-4-8-19(9-5-16)24(28)29/h2-12H,14H2,1H3,(H,28,29)/b20-10-
InChIKeyBMHVPNSAGCVZCG-JMIUGGIZSA-N
MW438.31 g/mol
LogP6.64
Rot. Bonds6

About 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid (PubChem CID 21374957) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
PubChem CID21374957
Molecular FormulaC24H17Cl2NO3
Molecular Weight438.31 g/mol
Exact Mass437.06
IUPAC Name4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(/C(C#N)=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)cc1
InChIInChI=1S/C24H17Cl2NO3/c1-15-2-6-18(7-3-15)20(13-27)10-17-11-21(25)23(22(26)12-17)30-14-16-4-8-19(9-5-16)24(28)29/h2-12H,14H2,1H3,(H,28,29)/b20-10-
InChIKeyBMHVPNSAGCVZCG-JMIUGGIZSA-N
XLogP6.64
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 56.64
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

4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid (CID 21374957) is 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid is Cc1ccc(/C(C#N)=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)cc1.
What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid?
The InChIKey is BMHVPNSAGCVZCG-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c1-15-2-6-18(7-3-15)20(13-27)10-17-11-21(25)23(22(26)12-17)30-14-16-4-8-19(9-5-16)24(28)29/h2-12H,14H2,1H3,(H,28,29)/b20-10-.
What are the key properties of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid has a molecular weight of 438.31 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21374957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).