[3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate

C18H16ClF2NO3 — CID 163716102

IUPAC[3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate
SMILESCC(=O)Oc1c(F)ccc(/C=C/C(=O)NC2=CC(Cl)=CCC2C)c1F
InChIInChI=1S/C18H16ClF2NO3/c1-10-3-6-13(19)9-15(10)22-16(24)8-5-12-4-7-14(20)18(17(12)21)25-11(2)23/h4-10H,3H2,1-2H3,(H,22,24)/b8-5+
InChIKeyKNLWUURGAIMSMX-VMPITWQZSA-N
MW367.78 g/mol
LogP4.07
Rot. Bonds4

About [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate

[3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate (PubChem CID 163716102) has the molecular formula C18H16ClF2NO3 and a molecular weight of 367.78 g/mol. Its IUPAC name is [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate.

Molecular Properties

Compound Name[3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate
PubChem CID163716102
Molecular FormulaC18H16ClF2NO3
Molecular Weight367.78 g/mol
Exact Mass367.08
IUPAC Name[3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate
SMILESCC(=O)Oc1c(F)ccc(/C=C/C(=O)NC2=CC(Cl)=CCC2C)c1F
InChIInChI=1S/C18H16ClF2NO3/c1-10-3-6-13(19)9-15(10)22-16(24)8-5-12-4-7-14(20)18(17(12)21)25-11(2)23/h4-10H,3H2,1-2H3,(H,22,24)/b8-5+
InChIKeyKNLWUURGAIMSMX-VMPITWQZSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
The IUPAC name of [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate (CID 163716102) is [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate.
What is the SMILES notation for [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
The canonical SMILES for [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate is CC(=O)Oc1c(F)ccc(/C=C/C(=O)NC2=CC(Cl)=CCC2C)c1F.
What is the InChIKey of [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
The InChIKey is KNLWUURGAIMSMX-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16ClF2NO3/c1-10-3-6-13(19)9-15(10)22-16(24)8-5-12-4-7-14(20)18(17(12)21)25-11(2)23/h4-10H,3H2,1-2H3,(H,22,24)/b8-5+.
What are the key properties of [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
[3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate has a molecular weight of 367.78 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-[(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate is sourced from PubChem (CID 163716102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).