1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate

C34H35Cl2FN2O2 — CID 170285702

IUPAC1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate
SMILESC=C(O/C=N/C)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C34H35Cl2FN2O2/c1-23(40-22-38-2)25-9-13-30-26(19-25)5-3-6-32(31-14-10-27(35)20-33(31)36)34(30)24-7-11-28(12-8-24)41-29-15-18-39(21-29)17-4-16-37/h7-14,19-20,22,29H,1,3-6,15-18,21H2,2H3/b38-22+
InChIKeyHPCKNOUXWLAIMV-NNLKUIAGSA-N
MW593.57 g/mol
LogP8.75
Rot. Bonds10

About 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate

1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate (PubChem CID 170285702) has the molecular formula C34H35Cl2FN2O2 and a molecular weight of 593.57 g/mol. Its IUPAC name is 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate.

Molecular Properties

Compound Name1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate
PubChem CID170285702
Molecular FormulaC34H35Cl2FN2O2
Molecular Weight593.57 g/mol
Exact Mass592.21
IUPAC Name1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate
SMILESC=C(O/C=N/C)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C34H35Cl2FN2O2/c1-23(40-22-38-2)25-9-13-30-26(19-25)5-3-6-32(31-14-10-27(35)20-33(31)36)34(30)24-7-11-28(12-8-24)41-29-15-18-39(21-29)17-4-16-37/h7-14,19-20,22,29H,1,3-6,15-18,21H2,2H3/b38-22+
InChIKeyHPCKNOUXWLAIMV-NNLKUIAGSA-N
XLogP8.75
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate?
The IUPAC name of 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate (CID 170285702) is 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate.
What is the SMILES notation for 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate?
The canonical SMILES for 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate is C=C(O/C=N/C)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1.
What is the InChIKey of 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate?
The InChIKey is HPCKNOUXWLAIMV-NNLKUIAGSA-N. The full InChI is InChI=1S/C34H35Cl2FN2O2/c1-23(40-22-38-2)25-9-13-30-26(19-25)5-3-6-32(31-14-10-27(35)20-33(31)36)34(30)24-7-11-28(12-8-24)41-29-15-18-39(21-29)17-4-16-37/h7-14,19-20,22,29H,1,3-6,15-18,21H2,2H3/b38-22+.
What are the key properties of 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate?
1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate has a molecular weight of 593.57 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl N-methylmethanimidate is sourced from PubChem (CID 170285702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).