[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate

C32H31ClF3NO3S — CID 172983040

IUPAC[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(CCCSc3ccc(Cl)cc3)=N/OC(C)=O)cc21
InChIInChI=1S/C32H31ClF3NO3S/c1-3-16-31(17-18-32(34,35)36)27-8-5-4-7-25(27)26-15-10-22(20-28(26)31)30(39)29(37-40-21(2)38)9-6-19-41-24-13-11-23(33)12-14-24/h4-5,7-8,10-15,20H,3,6,9,16-19H2,1-2H3/b37-29+
InChIKeyNUCZAWJQCRXHPU-SMTCOIIISA-N
MW602.12 g/mol
LogP9.42
Rot. Bonds12

About [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate

[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate (PubChem CID 172983040) has the molecular formula C32H31ClF3NO3S and a molecular weight of 602.12 g/mol. Its IUPAC name is [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate
PubChem CID172983040
Molecular FormulaC32H31ClF3NO3S
Molecular Weight602.12 g/mol
Exact Mass601.17
IUPAC Name[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(CCCSc3ccc(Cl)cc3)=N/OC(C)=O)cc21
InChIInChI=1S/C32H31ClF3NO3S/c1-3-16-31(17-18-32(34,35)36)27-8-5-4-7-25(27)26-15-10-22(20-28(26)31)30(39)29(37-40-21(2)38)9-6-19-41-24-13-11-23(33)12-14-24/h4-5,7-8,10-15,20H,3,6,9,16-19H2,1-2H3/b37-29+
InChIKeyNUCZAWJQCRXHPU-SMTCOIIISA-N
XLogP9.42
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.12
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134459610
[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
CID 123664259
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate
CID 154029738
[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 139554670
4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
CID 118371888
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554698
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554840

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate (CID 172983040) is [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate is CCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(C(=O)/C(CCCSc3ccc(Cl)cc3)=N/OC(C)=O)cc21.
What is the InChIKey of [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate?
The InChIKey is NUCZAWJQCRXHPU-SMTCOIIISA-N. The full InChI is InChI=1S/C32H31ClF3NO3S/c1-3-16-31(17-18-32(34,35)36)27-8-5-4-7-25(27)26-15-10-22(20-28(26)31)30(39)29(37-40-21(2)38)9-6-19-41-24-13-11-23(33)12-14-24/h4-5,7-8,10-15,20H,3,6,9,16-19H2,1-2H3/b37-29+.
What are the key properties of [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate?
[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate has a molecular weight of 602.12 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate is sourced from PubChem (CID 172983040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).