[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate

C29H32ClNO5 — CID 13231050

IUPAC[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate
SMILESCC(/C=C/[C@]1(C)[C@H](C)C(=O)CC[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1ccccn1
InChIInChI=1S/C29H32ClNO5/c1-17(13-14-29(5)18(2)10-12-24(33)20(29)4)9-11-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)23-8-6-7-15-31-23/h6-9,13-16,18,20,34H,10-12H2,1-5H3/b14-13+,17-9+/t18-,20+,29-/m0/s1
InChIKeyQNKOYQRSQISJMR-RPPHSZQMSA-N
MW510.03 g/mol
LogP6.47
Rot. Bonds7

About [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate

[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate (PubChem CID 13231050) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate
PubChem CID13231050
Molecular FormulaC29H32ClNO5
Molecular Weight510.03 g/mol
Exact Mass509.20
IUPAC Name[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate
SMILESCC(/C=C/[C@]1(C)[C@H](C)C(=O)CC[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1ccccn1
InChIInChI=1S/C29H32ClNO5/c1-17(13-14-29(5)18(2)10-12-24(33)20(29)4)9-11-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)23-8-6-7-15-31-23/h6-9,13-16,18,20,34H,10-12H2,1-5H3/b14-13+,17-9+/t18-,20+,29-/m0/s1
InChIKeyQNKOYQRSQISJMR-RPPHSZQMSA-N
XLogP6.47
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 25255003

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate?
The IUPAC name of [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate (CID 13231050) is [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate?
The canonical SMILES for [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate is CC(/C=C/[C@]1(C)[C@H](C)C(=O)CC[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1ccccn1.
What is the InChIKey of [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate?
The InChIKey is QNKOYQRSQISJMR-RPPHSZQMSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-17(13-14-29(5)18(2)10-12-24(33)20(29)4)9-11-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)23-8-6-7-15-31-23/h6-9,13-16,18,20,34H,10-12H2,1-5H3/b14-13+,17-9+/t18-,20+,29-/m0/s1.
What are the key properties of [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate?
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate has a molecular weight of 510.03 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 13231050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).