[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate

C31H33ClN2O4S — CID 123664259

IUPAC[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
SMILESCCCC1(CCC)c2cc(C(CCCSc3ccc(Cl)cc3)=NOC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C31H33ClN2O4S/c1-4-16-31(17-5-2)28-19-22(8-14-26(28)27-15-11-24(34(36)37)20-29(27)31)30(33-38-21(3)35)7-6-18-39-25-12-9-23(32)10-13-25/h8-15,19-20H,4-7,16-18H2,1-3H3
InChIKeyWMFPYPYHXAMJMM-UHFFFAOYSA-N
MW565.14 g/mol
LogP8.95
Rot. Bonds12

About [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate

[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate (PubChem CID 123664259) has the molecular formula C31H33ClN2O4S and a molecular weight of 565.14 g/mol. Its IUPAC name is [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate.

Molecular Properties

Compound Name[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
PubChem CID123664259
Molecular FormulaC31H33ClN2O4S
Molecular Weight565.14 g/mol
Exact Mass564.18
IUPAC Name[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
SMILESCCCC1(CCC)c2cc(C(CCCSc3ccc(Cl)cc3)=NOC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C31H33ClN2O4S/c1-4-16-31(17-5-2)28-19-22(8-14-26(28)27-15-11-24(34(36)37)20-29(27)31)30(33-38-21(3)35)7-6-18-39-25-12-9-23(32)10-13-25/h8-15,19-20H,4-7,16-18H2,1-3H3
InChIKeyWMFPYPYHXAMJMM-UHFFFAOYSA-N
XLogP8.95
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.14
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
CID 118371888
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
[(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
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate
CID 122485430
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(E)-[3-cyclohexyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[3-cyclopentyl-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propylidene]amino] acetate;[(E)-[2-[9,9-dipropyl-7-(thiophene-2-carbonyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methylphenyl)-2-(7-nitro-9,9-dipropylfluoren-2-yl)-2-oxoethylidene]amino] acetate
CID 172923527
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888

Frequently Asked Questions

What is the IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate?
The IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate (CID 123664259) is [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate.
What is the SMILES notation for [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate?
The canonical SMILES for [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate is CCCC1(CCC)c2cc(C(CCCSc3ccc(Cl)cc3)=NOC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate?
The InChIKey is WMFPYPYHXAMJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4S/c1-4-16-31(17-5-2)28-19-22(8-14-26(28)27-15-11-24(34(36)37)20-29(27)31)30(33-38-21(3)35)7-6-18-39-25-12-9-23(32)10-13-25/h8-15,19-20H,4-7,16-18H2,1-3H3.
What are the key properties of [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate?
[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate has a molecular weight of 565.14 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate is sourced from PubChem (CID 123664259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).