[3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate

C18H14ClF2NO3 — CID 91493647

IUPAC[3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate
SMILESCC(=O)Oc1c(F)ccc(C=CC(=O)NC2=CCC(Cl)=CC=C2)c1F
InChIInChI=1S/C18H14ClF2NO3/c1-11(23)25-18-15(20)9-5-12(17(18)21)6-10-16(24)22-14-4-2-3-13(19)7-8-14/h2-6,8-10H,7H2,1H3,(H,22,24)
InChIKeyDQBDWTBEECMWHU-UHFFFAOYSA-N
MW365.76 g/mol
LogP3.99
Rot. Bonds4

About [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate

[3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate (PubChem CID 91493647) has the molecular formula C18H14ClF2NO3 and a molecular weight of 365.76 g/mol. Its IUPAC name is [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate.

Molecular Properties

Compound Name[3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate
PubChem CID91493647
Molecular FormulaC18H14ClF2NO3
Molecular Weight365.76 g/mol
Exact Mass365.06
IUPAC Name[3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate
SMILESCC(=O)Oc1c(F)ccc(C=CC(=O)NC2=CCC(Cl)=CC=C2)c1F
InChIInChI=1S/C18H14ClF2NO3/c1-11(23)25-18-15(20)9-5-12(17(18)21)6-10-16(24)22-14-4-2-3-13(19)7-8-14/h2-6,8-10H,7H2,1H3,(H,22,24)
InChIKeyDQBDWTBEECMWHU-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 53.99
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-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
The IUPAC name of [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate (CID 91493647) is [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate.
What is the SMILES notation for [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
The canonical SMILES for [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate is CC(=O)Oc1c(F)ccc(C=CC(=O)NC2=CCC(Cl)=CC=C2)c1F.
What is the InChIKey of [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
The InChIKey is DQBDWTBEECMWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO3/c1-11(23)25-18-15(20)9-5-12(17(18)21)6-10-16(24)22-14-4-2-3-13(19)7-8-14/h2-6,8-10H,7H2,1H3,(H,22,24).
What are the key properties of [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate?
[3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate has a molecular weight of 365.76 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-chlorocyclohepta-1,4,6-trien-1-yl)amino]-3-oxoprop-1-enyl]-2,6-difluorophenyl] acetate is sourced from PubChem (CID 91493647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).