(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid

C31H41ClN2O4 — CID 153341182

IUPAC(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)C(C)C3)C1.O=CO
InChIInChI=1S/C30H39ClN2O2.CH2O2/c1-4-10-24-19-26(31)12-13-27(24)25-20-33-16-9-7-5-6-8-15-32(3)30(34)22(2)17-23-11-14-29(35-21-25)28(33)18-23;2-1-3/h6,8,11-14,18-19,22,25H,4-5,7,9-10,15-17,20-21H2,1-3H3;1H,(H,2,3)/b8-6-;
InChIKeyBDZBEERMZFUREN-PHZXCRFESA-N
MW541.13 g/mol
LogP6.35
Rot. Bonds3

About (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid

(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid (PubChem CID 153341182) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid.

Molecular Properties

Compound Name(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid
PubChem CID153341182
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC Name(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)C(C)C3)C1.O=CO
InChIInChI=1S/C30H39ClN2O2.CH2O2/c1-4-10-24-19-26(31)12-13-27(24)25-20-33-16-9-7-5-6-8-15-32(3)30(34)22(2)17-23-11-14-29(35-21-25)28(33)18-23;2-1-3/h6,8,11-14,18-19,22,25H,4-5,7,9-10,15-17,20-21H2,1-3H3;1H,(H,2,3)/b8-6-;
InChIKeyBDZBEERMZFUREN-PHZXCRFESA-N
XLogP6.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid?
The IUPAC name of (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid (CID 153341182) is (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid.
What is the SMILES notation for (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid?
The canonical SMILES for (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCCC/C=C\CN(C)C(=O)C(C)C3)C1.O=CO.
What is the InChIKey of (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid?
The InChIKey is BDZBEERMZFUREN-PHZXCRFESA-N. The full InChI is InChI=1S/C30H39ClN2O2.CH2O2/c1-4-10-24-19-26(31)12-13-27(24)25-20-33-16-9-7-5-6-8-15-32(3)30(34)22(2)17-23-11-14-29(35-21-25)28(33)18-23;2-1-3/h6,8,11-14,18-19,22,25H,4-5,7,9-10,15-17,20-21H2,1-3H3;1H,(H,2,3)/b8-6-;.
What are the key properties of (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid?
(6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid has a molecular weight of 541.13 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-19-(4-chloro-2-propylphenyl)-9,11-dimethyl-17-oxa-1,9-diazatricyclo[11.7.2.016,21]docosa-6,13(22),14,16(21)-tetraen-10-one;formic acid is sourced from PubChem (CID 153341182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).