methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C33H32ClF2NO2 — CID 169239652

IUPACmethyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1
InChIInChI=1S/C33H32ClF2NO2/c1-39-33(38)26-10-12-28-25(19-26)4-2-5-30(29-13-11-27(36)20-31(29)34)32(28)24-8-6-22(7-9-24)18-23-14-17-37(21-23)16-3-15-35/h6-13,18-20H,2-5,14-17,21H2,1H3/b23-18-
InChIKeyDNHSSFRCAQPYPG-NKFKGCMQSA-N
MW548.07 g/mol
LogP8.01
Rot. Bonds7

About methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 169239652) has the molecular formula C33H32ClF2NO2 and a molecular weight of 548.07 g/mol. Its IUPAC name is methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID169239652
Molecular FormulaC33H32ClF2NO2
Molecular Weight548.07 g/mol
Exact Mass547.21
IUPAC Namemethyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1
InChIInChI=1S/C33H32ClF2NO2/c1-39-33(38)26-10-12-28-25(19-26)4-2-5-30(29-13-11-27(36)20-31(29)34)32(28)24-8-6-22(7-9-24)18-23-14-17-37(21-23)16-3-15-35/h6-13,18-20H,2-5,14-17,21H2,1H3/b23-18-
InChIKeyDNHSSFRCAQPYPG-NKFKGCMQSA-N
XLogP8.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 169239652) is methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1.
What is the InChIKey of methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is DNHSSFRCAQPYPG-NKFKGCMQSA-N. The full InChI is InChI=1S/C33H32ClF2NO2/c1-39-33(38)26-10-12-28-25(19-26)4-2-5-30(29-13-11-27(36)20-31(29)34)32(28)24-8-6-22(7-9-24)18-23-14-17-37(21-23)16-3-15-35/h6-13,18-20H,2-5,14-17,21H2,1H3/b23-18-.
What are the key properties of methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 548.07 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-4-fluorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 169239652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).