2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid

C34H29FN2O5 — CID 139484530

IUPAC2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc(OC)c1-c1ncccc1C(=O)O
InChIInChI=1S/C34H29FN2O5/c1-20-26(14-22-15-29(41-2)32(30(16-22)42-3)33-25(34(39)40)10-7-13-36-33)24-12-11-23(35)17-28(24)27(20)18-31(38)37-19-21-8-5-4-6-9-21/h4-17H,18-19H2,1-3H3,(H,37,38)(H,39,40)/b26-14-
InChIKeyNBXUWTRRDXULPY-WGARJPEWSA-N
MW564.61 g/mol
LogP6.64
Rot. Bonds9

About 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid

2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid (PubChem CID 139484530) has the molecular formula C34H29FN2O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid
PubChem CID139484530
Molecular FormulaC34H29FN2O5
Molecular Weight564.61 g/mol
Exact Mass564.21
IUPAC Name2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc(OC)c1-c1ncccc1C(=O)O
InChIInChI=1S/C34H29FN2O5/c1-20-26(14-22-15-29(41-2)32(30(16-22)42-3)33-25(34(39)40)10-7-13-36-33)24-12-11-23(35)17-28(24)27(20)18-31(38)37-19-21-8-5-4-6-9-21/h4-17H,18-19H2,1-3H3,(H,37,38)(H,39,40)/b26-14-
InChIKeyNBXUWTRRDXULPY-WGARJPEWSA-N
XLogP6.64
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid (CID 139484530) is 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccccc3)c3cc(F)ccc32)cc(OC)c1-c1ncccc1C(=O)O.
What is the InChIKey of 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
The InChIKey is NBXUWTRRDXULPY-WGARJPEWSA-N. The full InChI is InChI=1S/C34H29FN2O5/c1-20-26(14-22-15-29(41-2)32(30(16-22)42-3)33-25(34(39)40)10-7-13-36-33)24-12-11-23(35)17-28(24)27(20)18-31(38)37-19-21-8-5-4-6-9-21/h4-17H,18-19H2,1-3H3,(H,37,38)(H,39,40)/b26-14-.
What are the key properties of 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid?
2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid has a molecular weight of 564.61 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139484530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).