4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid

C27H35ClO6 — CID 10117298

IUPAC4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid
SMILESCC(/C=C/C1(C)C(C)CCC(=O)C1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCCCC(=O)O
InChIInChI=1S/C27H35ClO6/c1-16(12-13-27(5)17(2)9-11-22(30)19(27)4)8-10-20-25(33)21(15-29)18(3)24(28)26(20)34-14-6-7-23(31)32/h8,12-13,15,17,19,33H,6-7,9-11,14H2,1-5H3,(H,31,32)/b13-12+,16-8+
InChIKeyPKRFYGRDVQIVAQ-KTZJMSHLSA-N
MW491.02 g/mol
LogP6.10
Rot. Bonds10

About 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid

4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid (PubChem CID 10117298) has the molecular formula C27H35ClO6 and a molecular weight of 491.02 g/mol. Its IUPAC name is 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid
PubChem CID10117298
Molecular FormulaC27H35ClO6
Molecular Weight491.02 g/mol
Exact Mass490.21
IUPAC Name4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid
SMILESCC(/C=C/C1(C)C(C)CCC(=O)C1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCCCC(=O)O
InChIInChI=1S/C27H35ClO6/c1-16(12-13-27(5)17(2)9-11-22(30)19(27)4)8-10-20-25(33)21(15-29)18(3)24(28)26(20)34-14-6-7-23(31)32/h8,12-13,15,17,19,33H,6-7,9-11,14H2,1-5H3,(H,31,32)/b13-12+,16-8+
InChIKeyPKRFYGRDVQIVAQ-KTZJMSHLSA-N
XLogP6.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 163186888
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-4-carboxylate
CID 11027613
2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-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 135430411
2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
CID 135544315
[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-(5-chloro-3-formyl-2-hydroxy-6-methoxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino] 2-(dimethylamino)acetate;hydrochloride
CID 142747196
2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
CID 137315853
4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol
CID 162475648
N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide
CID 155076213
5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 135387285
[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
CID 71551561
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
ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate
CID 172986871

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid (CID 10117298) is 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid is CC(/C=C/C1(C)C(C)CCC(=O)C1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCCCC(=O)O.
What is the InChIKey of 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid?
The InChIKey is PKRFYGRDVQIVAQ-KTZJMSHLSA-N. The full InChI is InChI=1S/C27H35ClO6/c1-16(12-13-27(5)17(2)9-11-22(30)19(27)4)8-10-20-25(33)21(15-29)18(3)24(28)26(20)34-14-6-7-23(31)32/h8,12-13,15,17,19,33H,6-7,9-11,14H2,1-5H3,(H,31,32)/b13-12+,16-8+.
What are the key properties of 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid?
4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid has a molecular weight of 491.02 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid is sourced from PubChem (CID 10117298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).