4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one

C29H30ClNO3S — CID 118371888

IUPAC4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
SMILESCCCC1(CCC)c2cc(C(=O)CCCSc3ccc(Cl)cc3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H30ClNO3S/c1-3-15-29(16-4-2)26-18-20(28(32)6-5-17-35-23-11-8-21(30)9-12-23)7-13-24(26)25-14-10-22(31(33)34)19-27(25)29/h7-14,18-19H,3-6,15-17H2,1-2H3
InChIKeyDMICEAHFHTTWSC-UHFFFAOYSA-N
MW508.08 g/mol
LogP8.87
Rot. Bonds11

About 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one

4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one (PubChem CID 118371888) has the molecular formula C29H30ClNO3S and a molecular weight of 508.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
PubChem CID118371888
Molecular FormulaC29H30ClNO3S
Molecular Weight508.08 g/mol
Exact Mass507.16
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
SMILESCCCC1(CCC)c2cc(C(=O)CCCSc3ccc(Cl)cc3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H30ClNO3S/c1-3-15-29(16-4-2)26-18-20(28(32)6-5-17-35-23-11-8-21(30)9-12-23)7-13-24(26)25-14-10-22(31(33)34)19-27(25)29/h7-14,18-19H,3-6,15-17H2,1-2H3
InChIKeyDMICEAHFHTTWSC-UHFFFAOYSA-N
XLogP8.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.08
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)butylidene]amino] acetate
CID 123664259
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
1-butylsulfanyl-4-nitrobenzene
CID 12617397
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
1-hexylsulfanyl-4-nitrobenzene
CID 13010697

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one (CID 118371888) is 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one is CCCC1(CCC)c2cc(C(=O)CCCSc3ccc(Cl)cc3)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one?
The InChIKey is DMICEAHFHTTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO3S/c1-3-15-29(16-4-2)26-18-20(28(32)6-5-17-35-23-11-8-21(30)9-12-23)7-13-24(26)25-14-10-22(31(33)34)19-27(25)29/h7-14,18-19H,3-6,15-17H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one?
4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one has a molecular weight of 508.08 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one is sourced from PubChem (CID 118371888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).