(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C33H43ClN2O4S — CID 145026140

IUPAC(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCCOC)/C=C/CCCSNC3=O
InChIInChI=1S/C33H43ClN2O4S/c1-3-7-23-18-27(34)11-13-28(23)26-21-36-20-25-9-12-29(25)31(39-16-15-38-2)8-5-4-6-17-41-35-33(37)24-10-14-32(40-22-26)30(36)19-24/h5,8,10-11,13-14,18-19,25-26,29,31H,3-4,6-7,9,12,15-17,20-22H2,1-2H3,(H,35,37)/b8-5+
InChIKeyZITYVGVWQRZVQB-VMPITWQZSA-N
MW599.24 g/mol
LogP7.06
Rot. Bonds7

About (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 145026140) has the molecular formula C33H43ClN2O4S and a molecular weight of 599.24 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

Compound Name(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
PubChem CID145026140
Molecular FormulaC33H43ClN2O4S
Molecular Weight599.24 g/mol
Exact Mass598.26
IUPAC Name(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCCOC)/C=C/CCCSNC3=O
InChIInChI=1S/C33H43ClN2O4S/c1-3-7-23-18-27(34)11-13-28(23)26-21-36-20-25-9-12-29(25)31(39-16-15-38-2)8-5-4-6-17-41-35-33(37)24-10-14-32(40-22-26)30(36)19-24/h5,8,10-11,13-14,18-19,25-26,29,31H,3-4,6-7,9,12,15-17,20-22H2,1-2H3,(H,35,37)/b8-5+
InChIKeyZITYVGVWQRZVQB-VMPITWQZSA-N
XLogP7.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.24
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142444893
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 137398839
(8E,11S)-22-(4-chloro-2-propylphenyl)-7-ethoxy-11,12-dimethyl-13-oxido-20-oxa-13-thionia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 174035166
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-12-(methoxymethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142532480
(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-20-oxa-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-ol
CID 153341162
22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142537635
(8E)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026108
(8E,11R)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026167
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;pyrrolidine
CID 142532632
(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
CID 142442940
(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid
CID 153341362
(8E)-22-(4-chloro-2-propylphenyl)-7-(2-hydroxyethyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142445002

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?
The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 145026140) is (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.
What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?
The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCCOC)/C=C/CCCSNC3=O.
What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?
The InChIKey is ZITYVGVWQRZVQB-VMPITWQZSA-N. The full InChI is InChI=1S/C33H43ClN2O4S/c1-3-7-23-18-27(34)11-13-28(23)26-21-36-20-25-9-12-29(25)31(39-16-15-38-2)8-5-4-6-17-41-35-33(37)24-10-14-32(40-22-26)30(36)19-24/h5,8,10-11,13-14,18-19,25-26,29,31H,3-4,6-7,9,12,15-17,20-22H2,1-2H3,(H,35,37)/b8-5+.
What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?
(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 599.24 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 145026140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).