2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one

C33H35ClF3NO — CID 145092988

IUPAC2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one
SMILESC=C/C(=N\C(=C\C)CC1CCCCC(C2=Cc3ccc(Cl)cc3CC(=O)C2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H35ClF3NO/c1-3-30(38-32(4-2)24-11-14-28(15-12-24)33(35,36)37)17-22-7-5-6-8-23(10-9-22)26-18-25-13-16-29(34)19-27(25)21-31(39)20-26/h3-4,11-16,18-19,22-23H,2,5-10,17,20-21H2,1H3/b30-3+,38-32+
InChIKeyMMTAXUUIEIMMGJ-FYBVWCFUSA-N
MW554.10 g/mol
LogP9.81
Rot. Bonds6

About 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one

2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one (PubChem CID 145092988) has the molecular formula C33H35ClF3NO and a molecular weight of 554.10 g/mol. Its IUPAC name is 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one.

Molecular Properties

Compound Name2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one
PubChem CID145092988
Molecular FormulaC33H35ClF3NO
Molecular Weight554.10 g/mol
Exact Mass553.24
IUPAC Name2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one
SMILESC=C/C(=N\C(=C\C)CC1CCCCC(C2=Cc3ccc(Cl)cc3CC(=O)C2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H35ClF3NO/c1-3-30(38-32(4-2)24-11-14-28(15-12-24)33(35,36)37)17-22-7-5-6-8-23(10-9-22)26-18-25-13-16-29(34)19-27(25)21-31(39)20-26/h3-4,11-16,18-19,22-23H,2,5-10,17,20-21H2,1H3/b30-3+,38-32+
InChIKeyMMTAXUUIEIMMGJ-FYBVWCFUSA-N
XLogP9.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one?
The IUPAC name of 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one (CID 145092988) is 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one.
What is the SMILES notation for 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one?
The canonical SMILES for 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one is C=C/C(=N\C(=C\C)CC1CCCCC(C2=Cc3ccc(Cl)cc3CC(=O)C2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one?
The InChIKey is MMTAXUUIEIMMGJ-FYBVWCFUSA-N. The full InChI is InChI=1S/C33H35ClF3NO/c1-3-30(38-32(4-2)24-11-14-28(15-12-24)33(35,36)37)17-22-7-5-6-8-23(10-9-22)26-18-25-13-16-29(34)19-27(25)21-31(39)20-26/h3-4,11-16,18-19,22-23H,2,5-10,17,20-21H2,1H3/b30-3+,38-32+.
What are the key properties of 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one?
2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one has a molecular weight of 554.10 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(E)-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylideneamino]but-2-enyl]cyclooctyl]-7,9-dihydrobenzo[7]annulen-8-one is sourced from PubChem (CID 145092988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).