(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone

C27H27NO3 — CID 118371862

IUPAC(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
SMILESCCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H27NO3/c1-4-14-27(15-5-2)24-16-19(26(29)21-9-7-6-8-18(21)3)10-12-22(24)23-13-11-20(28(30)31)17-25(23)27/h6-13,16-17H,4-5,14-15H2,1-3H3
InChIKeyFTBJFIHBESNBPV-UHFFFAOYSA-N
MW413.52 g/mol
LogP7.00
Rot. Bonds7

About (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone

(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone (PubChem CID 118371862) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
PubChem CID118371862
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
SMILESCCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H27NO3/c1-4-14-27(15-5-2)24-16-19(26(29)21-9-7-6-8-18(21)3)10-12-22(24)23-13-11-20(28(30)31)17-25(23)27/h6-13,16-17H,4-5,14-15H2,1-3H3
InChIKeyFTBJFIHBESNBPV-UHFFFAOYSA-N
XLogP7.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
N-[bis[1-(2-methylphenyl)-7-nitro-9,9-dipropylfluoren-2-yl]methylidene]hydroxylamine
CID 129094210
3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one
CID 167065613
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
[(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
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 122597198
4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
CID 118371888
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone?
The IUPAC name of (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone (CID 118371862) is (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone is CCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone?
The InChIKey is FTBJFIHBESNBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-4-14-27(15-5-2)24-16-19(26(29)21-9-7-6-8-18(21)3)10-12-22(24)23-13-11-20(28(30)31)17-25(23)27/h6-13,16-17H,4-5,14-15H2,1-3H3.
What are the key properties of (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone?
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone has a molecular weight of 413.52 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone is sourced from PubChem (CID 118371862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).