6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid

C28H21ClFN2O7+ — CID 90959756

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(Cc3ccc(F)c(Cl)c3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C28H20ClFN2O7/c1-2-37-28(36)21-25(38-14-15-6-4-3-5-7-15)22-23-24(39-20(27(34)35)13-32(23)26(21)33)17(12-31-22)10-16-8-9-19(30)18(29)11-16/h3-9,11-13,24H,2,10,14H2,1H3/p+1
InChIKeyBSNGCWADRRHSGC-UHFFFAOYSA-O
MW551.93 g/mol
LogP3.71
Rot. Bonds8

About 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid

6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid (PubChem CID 90959756) has the molecular formula C28H21ClFN2O7+ and a molecular weight of 551.93 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
PubChem CID90959756
Molecular FormulaC28H21ClFN2O7+
Molecular Weight551.93 g/mol
Exact Mass551.10
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(Cc3ccc(F)c(Cl)c3)C3OC(C(=O)O)=C[N+](=C23)C1=O
InChIInChI=1S/C28H20ClFN2O7/c1-2-37-28(36)21-25(38-14-15-6-4-3-5-7-15)22-23-24(39-20(27(34)35)13-32(23)26(21)33)17(12-31-22)10-16-8-9-19(30)18(29)11-16/h3-9,11-13,24H,2,10,14H2,1H3/p+1
InChIKeyBSNGCWADRRHSGC-UHFFFAOYSA-O
XLogP3.71
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.93
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid (CID 90959756) is 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid is CCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(Cc3ccc(F)c(Cl)c3)C3OC(C(=O)O)=C[N+](=C23)C1=O.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
The InChIKey is BSNGCWADRRHSGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20ClFN2O7/c1-2-37-28(36)21-25(38-14-15-6-4-3-5-7-15)22-23-24(39-20(27(34)35)13-32(23)26(21)33)17(12-31-22)10-16-8-9-19(30)18(29)11-16/h3-9,11-13,24H,2,10,14H2,1H3/p+1.
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid?
6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid has a molecular weight of 551.93 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-11-ethoxycarbonyl-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-3-carboxylic acid is sourced from PubChem (CID 90959756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).