methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate

C19H22ClF2NO4 — CID 10960403

IUPACmethyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate
SMILESC=CCCC(C(=O)OC)(N(CC=C)C(=O)OCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C19H22ClF2NO4/c1-4-6-12-18(16(24)26-3,19(20,21)22)23(13-5-2)17(25)27-14-15-10-8-7-9-11-15/h4-5,7-11H,1-2,6,12-14H2,3H3
InChIKeyBCBOOAOKWUICIJ-UHFFFAOYSA-N
MW401.84 g/mol
LogP4.52
Rot. Bonds10

About methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate

methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate (PubChem CID 10960403) has the molecular formula C19H22ClF2NO4 and a molecular weight of 401.84 g/mol. Its IUPAC name is methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate
PubChem CID10960403
Molecular FormulaC19H22ClF2NO4
Molecular Weight401.84 g/mol
Exact Mass401.12
IUPAC Namemethyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate
SMILESC=CCCC(C(=O)OC)(N(CC=C)C(=O)OCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C19H22ClF2NO4/c1-4-6-12-18(16(24)26-3,19(20,21)22)23(13-5-2)17(25)27-14-15-10-8-7-9-11-15/h4-5,7-11H,1-2,6,12-14H2,3H3
InChIKeyBCBOOAOKWUICIJ-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate 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

benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate?
The IUPAC name of methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate (CID 10960403) is methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate.
What is the SMILES notation for methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate?
The canonical SMILES for methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate is C=CCCC(C(=O)OC)(N(CC=C)C(=O)OCc1ccccc1)C(F)(F)Cl.
What is the InChIKey of methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate?
The InChIKey is BCBOOAOKWUICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2NO4/c1-4-6-12-18(16(24)26-3,19(20,21)22)23(13-5-2)17(25)27-14-15-10-8-7-9-11-15/h4-5,7-11H,1-2,6,12-14H2,3H3.
What are the key properties of methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate?
methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate has a molecular weight of 401.84 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate is sourced from PubChem (CID 10960403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).