(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

C33H44ClNO3 — CID 153341162

IUPAC(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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)/C=C/CCCCCC3O
InChIInChI=1S/C33H44ClNO3/c1-3-9-23-18-27(34)14-16-28(23)26-21-35-20-25-12-15-29(25)32(37-2)11-8-6-4-5-7-10-31(36)24-13-17-33(38-22-26)30(35)19-24/h8,11,13-14,16-19,25-26,29,31-32,36H,3-7,9-10,12,15,20-22H2,1-2H3/b11-8+
InChIKeyIJAAPJNRZNUAGC-DHZHZOJOSA-N
MW538.17 g/mol
LogP7.87
Rot. Bonds4

About (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

(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 (PubChem CID 153341162) has the molecular formula C33H44ClNO3 and a molecular weight of 538.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153341162
Molecular FormulaC33H44ClNO3
Molecular Weight538.17 g/mol
Exact Mass537.30
IUPAC Name(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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)/C=C/CCCCCC3O
InChIInChI=1S/C33H44ClNO3/c1-3-9-23-18-27(34)14-16-28(23)26-21-35-20-25-12-15-29(25)32(37-2)11-8-6-4-5-7-10-31(36)24-13-17-33(38-22-26)30(35)19-24/h8,11,13-14,16-19,25-26,29,31-32,36H,3-7,9-10,12,15,20-22H2,1-2H3/b11-8+
InChIKeyIJAAPJNRZNUAGC-DHZHZOJOSA-N
XLogP7.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.17
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)/C=C/CCCCCC3O.
What is the InChIKey of (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?
The InChIKey is IJAAPJNRZNUAGC-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H44ClNO3/c1-3-9-23-18-27(34)14-16-28(23)26-21-35-20-25-12-15-29(25)32(37-2)11-8-6-4-5-7-10-31(36)24-13-17-33(38-22-26)30(35)19-24/h8,11,13-14,16-19,25-26,29,31-32,36H,3-7,9-10,12,15,20-22H2,1-2H3/b11-8+.
What are the key properties of (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?
(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 has a molecular weight of 538.17 g/mol, XLogP of 7.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153341162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).