4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide

C21H21ClF2N2O4 — CID 60532282

IUPAC4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)c1OC(F)F
InChIInChI=1S/C21H21ClF2N2O4/c1-12(2)25-20(28)14-7-9-15(22)16(11-14)26-18(27)10-8-13-5-4-6-17(29-3)19(13)30-21(23)24/h4-12,21H,1-3H3,(H,25,28)(H,26,27)/b10-8+
InChIKeyNFPGUPCXIALDTG-CSKARUKUSA-N
MW438.86 g/mol
LogP4.74
Rot. Bonds8

About 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide

4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 60532282) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
PubChem CID60532282
Molecular FormulaC21H21ClF2N2O4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)c1OC(F)F
InChIInChI=1S/C21H21ClF2N2O4/c1-12(2)25-20(28)14-7-9-15(22)16(11-14)26-18(27)10-8-13-5-4-6-17(29-3)19(13)30-21(23)24/h4-12,21H,1-3H3,(H,25,28)(H,26,27)/b10-8+
InChIKeyNFPGUPCXIALDTG-CSKARUKUSA-N
XLogP4.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
(E)-N-[1-(2-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46612539
(E)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16594479
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 43068430
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide (CID 60532282) is 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide is COc1cccc(/C=C/C(=O)Nc2cc(C(=O)NC(C)C)ccc2Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is NFPGUPCXIALDTG-CSKARUKUSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c1-12(2)25-20(28)14-7-9-15(22)16(11-14)26-18(27)10-8-13-5-4-6-17(29-3)19(13)30-21(23)24/h4-12,21H,1-3H3,(H,25,28)(H,26,27)/b10-8+.
What are the key properties of 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 438.86 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 60532282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).