methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate

C12H10ClF2N3O3 — CID 129247605

IUPACmethyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC(F)F)c(Cl)c1)CN=[N+]=[N-]
InChIInChI=1S/C12H10ClF2N3O3/c1-20-11(19)8(6-17-18-16)4-7-2-3-10(9(13)5-7)21-12(14)15/h2-5,12H,6H2,1H3/b8-4+
InChIKeyZFHJZGVADHHZSF-XBXARRHUSA-N
MW317.68 g/mol
LogP3.81
Rot. Bonds6

About methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate

methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 129247605) has the molecular formula C12H10ClF2N3O3 and a molecular weight of 317.68 g/mol. Its IUPAC name is methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID129247605
Molecular FormulaC12H10ClF2N3O3
Molecular Weight317.68 g/mol
Exact Mass317.04
IUPAC Namemethyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC(F)F)c(Cl)c1)CN=[N+]=[N-]
InChIInChI=1S/C12H10ClF2N3O3/c1-20-11(19)8(6-17-18-16)4-7-2-3-10(9(13)5-7)21-12(14)15/h2-5,12H,6H2,1H3/b8-4+
InChIKeyZFHJZGVADHHZSF-XBXARRHUSA-N
XLogP3.81
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-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

[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide
CID 163748502
methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 129276425
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 130420505
methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
CID 129247958
4-[(Z)-2-azidoprop-1-enyl]-2-chloro-1-methoxybenzene
CID 140937046
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(methylamino)butanamide
CID 61258739
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate (CID 129247605) is methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(OC(F)F)c(Cl)c1)CN=[N+]=[N-].
What is the InChIKey of methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is ZFHJZGVADHHZSF-XBXARRHUSA-N. The full InChI is InChI=1S/C12H10ClF2N3O3/c1-20-11(19)8(6-17-18-16)4-7-2-3-10(9(13)5-7)21-12(14)15/h2-5,12H,6H2,1H3/b8-4+.
What are the key properties of methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate?
methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 317.68 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 129247605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).