4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

C24H14Cl2I2N2O4 — CID 126006558

IUPAC4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H14Cl2I2N2O4/c25-17-5-6-21(18(26)10-17)30-23(31)16(11-29)7-14-8-19(27)22(20(28)9-14)34-12-13-1-3-15(4-2-13)24(32)33/h1-10H,12H2,(H,30,31)(H,32,33)/b16-7-
InChIKeyLXORPKUDTXFILH-APSNUPSMSA-N
MW719.10 g/mol
LogP7.03
Rot. Bonds7

About 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126006558) has the molecular formula C24H14Cl2I2N2O4 and a molecular weight of 719.10 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
PubChem CID126006558
Molecular FormulaC24H14Cl2I2N2O4
Molecular Weight719.10 g/mol
Exact Mass717.84
IUPAC Name4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H14Cl2I2N2O4/c25-17-5-6-21(18(26)10-17)30-23(31)16(11-29)7-14-8-19(27)22(20(28)9-14)34-12-13-1-3-15(4-2-13)24(32)33/h1-10H,12H2,(H,30,31)(H,32,33)/b16-7-
InChIKeyLXORPKUDTXFILH-APSNUPSMSA-N
XLogP7.03
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126007580
(Z)-N-(2-chloro-4-nitrophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enamide
CID 99690378
3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 99693619
4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126342386
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534579
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98078248
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126006558) is 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is N#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The InChIKey is LXORPKUDTXFILH-APSNUPSMSA-N. The full InChI is InChI=1S/C24H14Cl2I2N2O4/c25-17-5-6-21(18(26)10-17)30-23(31)16(11-29)7-14-8-19(27)22(20(28)9-14)34-12-13-1-3-15(4-2-13)24(32)33/h1-10H,12H2,(H,30,31)(H,32,33)/b16-7-.
What are the key properties of 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 719.10 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126006558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).