(E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one

C30H27ClN3O2+ — CID 102590744

IUPAC(E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one
SMILESCc1cc(C)c(-n2nc3[n+](c2C(=O)/C=C/c2ccc(Cl)cc2)[C@@H]2c4ccccc4C[C@@H]2OC3)c(C)c1
InChIInChI=1S/C30H27ClN3O2/c1-18-14-19(2)28(20(3)15-18)34-30(25(35)13-10-21-8-11-23(31)12-9-21)33-27(32-34)17-36-26-16-22-6-4-5-7-24(22)29(26)33/h4-15,26,29H,16-17H2,1-3H3/q+1/b13-10+/t26-,29+/m0/s1
InChIKeyRPAUMBSPTXGZEB-OSHSGXIVSA-N
MW497.02 g/mol
LogP5.68
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one (PubChem CID 102590744) has the molecular formula C30H27ClN3O2+ and a molecular weight of 497.02 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one
PubChem CID102590744
Molecular FormulaC30H27ClN3O2+
Molecular Weight497.02 g/mol
Exact Mass496.18
IUPAC Name(E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one
SMILESCc1cc(C)c(-n2nc3[n+](c2C(=O)/C=C/c2ccc(Cl)cc2)[C@@H]2c4ccccc4C[C@@H]2OC3)c(C)c1
InChIInChI=1S/C30H27ClN3O2/c1-18-14-19(2)28(20(3)15-18)34-30(25(35)13-10-21-8-11-23(31)12-9-21)33-27(32-34)17-36-26-16-22-6-4-5-7-24(22)29(26)33/h4-15,26,29H,16-17H2,1-3H3/q+1/b13-10+/t26-,29+/m0/s1
InChIKeyRPAUMBSPTXGZEB-OSHSGXIVSA-N
XLogP5.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one (CID 102590744) is (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one is Cc1cc(C)c(-n2nc3[n+](c2C(=O)/C=C/c2ccc(Cl)cc2)[C@@H]2c4ccccc4C[C@@H]2OC3)c(C)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one?
The InChIKey is RPAUMBSPTXGZEB-OSHSGXIVSA-N. The full InChI is InChI=1S/C30H27ClN3O2/c1-18-14-19(2)28(20(3)15-18)34-30(25(35)13-10-21-8-11-23(31)12-9-21)33-27(32-34)17-36-26-16-22-6-4-5-7-24(22)29(26)33/h4-15,26,29H,16-17H2,1-3H3/q+1/b13-10+/t26-,29+/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one has a molecular weight of 497.02 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaen-3-yl]prop-2-en-1-one is sourced from PubChem (CID 102590744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).