N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide

C33H29FN2O6 — CID 146301227

IUPACN-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(C=O)c(OC)c4)c3C)c2C)ncc1C=O
InChIInChI=1S/C33H29FN2O6/c1-19-21(12-27(34)22-13-31(41-4)26(18-38)32(14-22)42-5)8-6-9-24(19)25-10-7-11-28(20(25)2)36-33(39)29-15-30(40-3)23(17-37)16-35-29/h6-18H,1-5H3,(H,36,39)/b27-12-
InChIKeyIVZVRFUNSOCKTH-PPDIBHTLSA-N
MW568.60 g/mol
LogP6.74
Rot. Bonds10

About N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide

N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide (PubChem CID 146301227) has the molecular formula C33H29FN2O6 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide
PubChem CID146301227
Molecular FormulaC33H29FN2O6
Molecular Weight568.60 g/mol
Exact Mass568.20
IUPAC NameN-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(C=O)c(OC)c4)c3C)c2C)ncc1C=O
InChIInChI=1S/C33H29FN2O6/c1-19-21(12-27(34)22-13-31(41-4)26(18-38)32(14-22)42-5)8-6-9-24(19)25-10-7-11-28(20(25)2)36-33(39)29-15-30(40-3)23(17-37)16-35-29/h6-18H,1-5H3,(H,36,39)/b27-12-
InChIKeyIVZVRFUNSOCKTH-PPDIBHTLSA-N
XLogP6.74
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide (CID 146301227) is N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(C=O)c(OC)c4)c3C)c2C)ncc1C=O.
What is the InChIKey of N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide?
The InChIKey is IVZVRFUNSOCKTH-PPDIBHTLSA-N. The full InChI is InChI=1S/C33H29FN2O6/c1-19-21(12-27(34)22-13-31(41-4)26(18-38)32(14-22)42-5)8-6-9-24(19)25-10-7-11-28(20(25)2)36-33(39)29-15-30(40-3)23(17-37)16-35-29/h6-18H,1-5H3,(H,36,39)/b27-12-.
What are the key properties of N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide?
N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(Z)-2-fluoro-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-5-formyl-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 146301227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).