(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid

C25H15Cl2FN2O4 — CID 146281373

IUPAC(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid
SMILESCC1(F)c2onc(-c3ccc(Cl)cc3Cl)c2C(=O)n2c1c1c3c(cccc32)/C(=C/C(=O)O)CC1
InChIInChI=1S/C25H15Cl2FN2O4/c1-25(28)22-15-7-5-11(9-18(31)32)13-3-2-4-17(19(13)15)30(22)24(33)20-21(29-34-23(20)25)14-8-6-12(26)10-16(14)27/h2-4,6,8-10H,5,7H2,1H3,(H,31,32)/b11-9+
InChIKeyRGJVGIGIGDKIRS-PKNBQFBNSA-N
MW497.31 g/mol
LogP6.25
Rot. Bonds2

About (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid

(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid (PubChem CID 146281373) has the molecular formula C25H15Cl2FN2O4 and a molecular weight of 497.31 g/mol. Its IUPAC name is (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid
PubChem CID146281373
Molecular FormulaC25H15Cl2FN2O4
Molecular Weight497.31 g/mol
Exact Mass496.04
IUPAC Name(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid
SMILESCC1(F)c2onc(-c3ccc(Cl)cc3Cl)c2C(=O)n2c1c1c3c(cccc32)/C(=C/C(=O)O)CC1
InChIInChI=1S/C25H15Cl2FN2O4/c1-25(28)22-15-7-5-11(9-18(31)32)13-3-2-4-17(19(13)15)30(22)24(33)20-21(29-34-23(20)25)14-8-6-12(26)10-16(14)27/h2-4,6,8-10H,5,7H2,1H3,(H,31,32)/b11-9+
InChIKeyRGJVGIGIGDKIRS-PKNBQFBNSA-N
XLogP6.25
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid?
The IUPAC name of (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid (CID 146281373) is (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid is CC1(F)c2onc(-c3ccc(Cl)cc3Cl)c2C(=O)n2c1c1c3c(cccc32)/C(=C/C(=O)O)CC1.
What is the InChIKey of (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid?
The InChIKey is RGJVGIGIGDKIRS-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H15Cl2FN2O4/c1-25(28)22-15-7-5-11(9-18(31)32)13-3-2-4-17(19(13)15)30(22)24(33)20-21(29-34-23(20)25)14-8-6-12(26)10-16(14)27/h2-4,6,8-10H,5,7H2,1H3,(H,31,32)/b11-9+.
What are the key properties of (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid?
(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid has a molecular weight of 497.31 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid is sourced from PubChem (CID 146281373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).