N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C30H21ClFN3O3 — CID 22786884

IUPACN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2cccnc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C30H21ClFN3O3/c31-25-9-4-10-26(32)24(25)18-27(35-29(37)22-7-2-1-3-8-22)30(38)34-23-14-12-21(13-15-23)28(36)16-11-20-6-5-17-33-19-20/h1-19H,(H,34,38)(H,35,37)/b16-11+,27-18-
InChIKeyOLNRCFUYNLLVJI-HOMPUVQKSA-N
MW525.97 g/mol
LogP6.18
Rot. Bonds8

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22786884) has the molecular formula C30H21ClFN3O3 and a molecular weight of 525.97 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
PubChem CID22786884
Molecular FormulaC30H21ClFN3O3
Molecular Weight525.97 g/mol
Exact Mass525.13
IUPAC NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2cccnc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C30H21ClFN3O3/c31-25-9-4-10-26(32)24(25)18-27(35-29(37)22-7-2-1-3-8-22)30(38)34-23-14-12-21(13-15-23)28(36)16-11-20-6-5-17-33-19-20/h1-19H,(H,34,38)(H,35,37)/b16-11+,27-18-
InChIKeyOLNRCFUYNLLVJI-HOMPUVQKSA-N
XLogP6.18
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.97
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786862
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22786995
N-[(Z)-3-oxo-3-[4-[(E)-3-phenylprop-2-enoyl]anilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787783
N-[(Z)-3-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787786
N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787803
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22786896
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094539
N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094724
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787818
N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[(E)-3-(4-phenylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787144
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786869
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787266

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22786884) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2cccnc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The InChIKey is OLNRCFUYNLLVJI-HOMPUVQKSA-N. The full InChI is InChI=1S/C30H21ClFN3O3/c31-25-9-4-10-26(32)24(25)18-27(35-29(37)22-7-2-1-3-8-22)30(38)34-23-14-12-21(13-15-23)28(36)16-11-20-6-5-17-33-19-20/h1-19H,(H,34,38)(H,35,37)/b16-11+,27-18-.
What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 525.97 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).