2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid

C26H33ClFNO6 — CID 145348979

IUPAC2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid
SMILESCC(/C=C/C1[C@H](C)CC/C(=N\COCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C26H33ClFNO6/c1-15(6-9-20-25(33)21(11-30)18(4)24(27)26(20)35-13-28)5-8-19-16(2)7-10-22(17(19)3)29-14-34-12-23(31)32/h5-6,8,11,16-17,19,33H,7,9-10,12-14H2,1-4H3,(H,31,32)/b8-5+,15-6+,29-22+/t16-,17-,19?/m1/s1
InChIKeyNSXOKUQYMGXUMV-ZAWLYPQYSA-N
MW510.00 g/mol
LogP5.70
Rot. Bonds11

About 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid

2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid (PubChem CID 145348979) has the molecular formula C26H33ClFNO6 and a molecular weight of 510.00 g/mol. Its IUPAC name is 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid
PubChem CID145348979
Molecular FormulaC26H33ClFNO6
Molecular Weight510.00 g/mol
Exact Mass509.20
IUPAC Name2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid
SMILESCC(/C=C/C1[C@H](C)CC/C(=N\COCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF
InChIInChI=1S/C26H33ClFNO6/c1-15(6-9-20-25(33)21(11-30)18(4)24(27)26(20)35-13-28)5-8-19-16(2)7-10-22(17(19)3)29-14-34-12-23(31)32/h5-6,8,11,16-17,19,33H,7,9-10,12-14H2,1-4H3,(H,31,32)/b8-5+,15-6+,29-22+/t16-,17-,19?/m1/s1
InChIKeyNSXOKUQYMGXUMV-ZAWLYPQYSA-N
XLogP5.70
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate
CID 10994761
2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
CID 10885269
4-O-Carboxymethylascochlorin
CID 6438999
2-[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetic acid
CID 9956751
4-O-carboxymethyl ascochlorin
CID 13239329
5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
CID 130205537
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 130222227
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 135382320
2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
CID 141718982
5-chloro-3-[(2E,4E)-5-[(1R,2R)-1,2-dimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
CID 145348989
5-chloro-4-(fluoromethoxy)-2-hydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(3E)-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 145348990
5-chloro-4-(fluoromethoxy)-2-hydroxy-3-[(2E,4E)-5-[(1S,3E)-3-hydroxyimino-1-methylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
CID 145348995

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid?
The IUPAC name of 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid (CID 145348979) is 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid.
What is the SMILES notation for 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid?
The canonical SMILES for 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid is CC(/C=C/C1[C@H](C)CC/C(=N\COCC(=O)O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCF.
What is the InChIKey of 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid?
The InChIKey is NSXOKUQYMGXUMV-ZAWLYPQYSA-N. The full InChI is InChI=1S/C26H33ClFNO6/c1-15(6-9-20-25(33)21(11-30)18(4)24(27)26(20)35-13-28)5-8-19-16(2)7-10-22(17(19)3)29-14-34-12-23(31)32/h5-6,8,11,16-17,19,33H,7,9-10,12-14H2,1-4H3,(H,31,32)/b8-5+,15-6+,29-22+/t16-,17-,19?/m1/s1.
What are the key properties of 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid?
2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid has a molecular weight of 510.00 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-[(2R,4R)-3-[(1E,3E)-5-[3-chloro-2-(fluoromethoxy)-5-formyl-6-hydroxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohexylidene]amino]methoxy]acetic acid is sourced from PubChem (CID 145348979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).