[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]phenyl] pyridine-3-carboxylate

C30H34ClNO5 — CID 11081938

IUPAC[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]phenyl] pyridine-3-carboxylate
SMILESCOc1c(C=O)c(C)c(Cl)c(OC(=O)c2cccnc2)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C30H34ClNO5/c1-18(13-14-30(5)19(2)10-12-25(34)21(30)4)9-11-23-27(36-6)24(17-33)20(3)26(31)28(23)37-29(35)22-8-7-15-32-16-22/h7-9,13-17,19,21H,10-12H2,1-6H3/b14-13+,18-9+/t19-,21+,30+/m1/s1
InChIKeyQYYQMVBCSFNUSE-BVSZBTBXSA-N
MW524.06 g/mol
LogP6.77
Rot. Bonds8

About [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]phenyl] pyridine-3-carboxylate

[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]phenyl] pyridine-3-carboxylate (PubChem CID 11081938) has the molecular formula C30H34ClNO5 and a molecular weight of 524.06 g/mol. Its IUPAC name is [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]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[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]phenyl] pyridine-3-carboxylate
PubChem CID11081938
Molecular FormulaC30H34ClNO5
Molecular Weight524.06 g/mol
Exact Mass523.21
IUPAC Name[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]phenyl] pyridine-3-carboxylate
SMILESCOc1c(C=O)c(C)c(Cl)c(OC(=O)c2cccnc2)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C30H34ClNO5/c1-18(13-14-30(5)19(2)10-12-25(34)21(30)4)9-11-23-27(36-6)24(17-33)20(3)26(31)28(23)37-29(35)22-8-7-15-32-16-22/h7-9,13-17,19,21H,10-12H2,1-6H3/b14-13+,18-9+/t19-,21+,30+/m1/s1
InChIKeyQYYQMVBCSFNUSE-BVSZBTBXSA-N
XLogP6.77
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.77
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [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]phenyl] pyridine-3-carboxylate?
The IUPAC name of [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]phenyl] pyridine-3-carboxylate (CID 11081938) is [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]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [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]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [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]phenyl] pyridine-3-carboxylate is COc1c(C=O)c(C)c(Cl)c(OC(=O)c2cccnc2)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of [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]phenyl] pyridine-3-carboxylate?
The InChIKey is QYYQMVBCSFNUSE-BVSZBTBXSA-N. The full InChI is InChI=1S/C30H34ClNO5/c1-18(13-14-30(5)19(2)10-12-25(34)21(30)4)9-11-23-27(36-6)24(17-33)20(3)26(31)28(23)37-29(35)22-8-7-15-32-16-22/h7-9,13-17,19,21H,10-12H2,1-6H3/b14-13+,18-9+/t19-,21+,30+/m1/s1.
What are the key properties of [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]phenyl] pyridine-3-carboxylate?
[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]phenyl] pyridine-3-carboxylate has a molecular weight of 524.06 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 11081938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).