dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate

C33H42ClNO4 — CID 91098364

IUPACdodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C33H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-16-39-33(38)22-14-15-25(34)26(18-22)35-31(36)29-23-19-24(30(29)32(35)37)28-21-13-12-20(17-21)27(23)28/h12-15,18,20-21,23-24,27-28,36-37H,2-11,16-17,19H2,1H3
InChIKeyLTINYCOANKERBV-UHFFFAOYSA-N
MW552.16 g/mol
LogP8.64
Rot. Bonds13

About dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate

dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate (PubChem CID 91098364) has the molecular formula C33H42ClNO4 and a molecular weight of 552.16 g/mol. Its IUPAC name is dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate.

Molecular Properties

Compound Namedodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
PubChem CID91098364
Molecular FormulaC33H42ClNO4
Molecular Weight552.16 g/mol
Exact Mass551.28
IUPAC Namedodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1
InChIInChI=1S/C33H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-16-39-33(38)22-14-15-25(34)26(18-22)35-31(36)29-23-19-24(30(29)32(35)37)28-21-13-12-20(17-21)27(23)28/h12-15,18,20-21,23-24,27-28,36-37H,2-11,16-17,19H2,1H3
InChIKeyLTINYCOANKERBV-UHFFFAOYSA-N
XLogP8.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.16
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
The IUPAC name of dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate (CID 91098364) is dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate.
What is the SMILES notation for dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
The canonical SMILES for dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(-n2c(O)c3c(c2O)C2CC3C3C4C=CC(C4)C23)c1.
What is the InChIKey of dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
The InChIKey is LTINYCOANKERBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-16-39-33(38)22-14-15-25(34)26(18-22)35-31(36)29-23-19-24(30(29)32(35)37)28-21-13-12-20(17-21)27(23)28/h12-15,18,20-21,23-24,27-28,36-37H,2-11,16-17,19H2,1H3.
What are the key properties of dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate?
dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate has a molecular weight of 552.16 g/mol, XLogP of 8.64, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-chloro-3-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate is sourced from PubChem (CID 91098364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).