methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate

C18H12ClF2N3O2 — CID 174799296

IUPACmethyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1c(Cl)c(F)c(C#N)c(F)c1C#N
InChIInChI=1S/C18H12ClF2N3O2/c1-26-18(25)13(7-10-5-3-2-4-6-10)24-17-12(9-23)15(20)11(8-22)16(21)14(17)19/h2-6,13,24H,7H2,1H3
InChIKeyFAODUHPPNJRQKG-UHFFFAOYSA-N
MW375.76 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate

methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate (PubChem CID 174799296) has the molecular formula C18H12ClF2N3O2 and a molecular weight of 375.76 g/mol. Its IUPAC name is methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate
PubChem CID174799296
Molecular FormulaC18H12ClF2N3O2
Molecular Weight375.76 g/mol
Exact Mass375.06
IUPAC Namemethyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1c(Cl)c(F)c(C#N)c(F)c1C#N
InChIInChI=1S/C18H12ClF2N3O2/c1-26-18(25)13(7-10-5-3-2-4-6-10)24-17-12(9-23)15(20)11(8-22)16(21)14(17)19/h2-6,13,24H,7H2,1H3
InChIKeyFAODUHPPNJRQKG-UHFFFAOYSA-N
XLogP3.56
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
CID 133452942
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
CID 11778055
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate (CID 174799296) is methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1c(Cl)c(F)c(C#N)c(F)c1C#N.
What is the InChIKey of methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate?
The InChIKey is FAODUHPPNJRQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O2/c1-26-18(25)13(7-10-5-3-2-4-6-10)24-17-12(9-23)15(20)11(8-22)16(21)14(17)19/h2-6,13,24H,7H2,1H3.
What are the key properties of methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate?
methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate has a molecular weight of 375.76 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4,6-dicyano-3,5-difluoroanilino)-3-phenylpropanoate is sourced from PubChem (CID 174799296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).