2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene

C23H18N2O5 — CID 4650397

IUPAC2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
SMILESCCCOc1ccc(C=C2c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C23H18N2O5/c1-2-11-30-18-7-3-15(4-8-18)12-21-22-13-16(24(26)27)5-9-19(22)20-10-6-17(25(28)29)14-23(20)21/h3-10,12-14H,2,11H2,1H3
InChIKeyNRUMRLVLWMVGMP-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.86
Rot. Bonds6

About 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene

2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene (PubChem CID 4650397) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene.

Molecular Properties

Compound Name2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
PubChem CID4650397
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
SMILESCCCOc1ccc(C=C2c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C23H18N2O5/c1-2-11-30-18-7-3-15(4-8-18)12-21-22-13-16(24(26)27)5-9-19(22)20-10-6-17(25(28)29)14-23(20)21/h3-10,12-14H,2,11H2,1H3
InChIKeyNRUMRLVLWMVGMP-UHFFFAOYSA-N
XLogP5.86
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
CID 54431747
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
1-[7-acetyl-9-[(4-nitrophenyl)methylidene]fluoren-2-yl]ethanone
CID 46502063
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
CID 102122057
1-nitro-4-octadecoxybenzene
CID 4258205
4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131862
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
3-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]propyl-dipropoxysilane
CID 173344914
(5Z)-1-(4-nitrophenyl)-5-[(4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124546279

Frequently Asked Questions

What is the IUPAC name of 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene?
The IUPAC name of 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene (CID 4650397) is 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene.
What is the SMILES notation for 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene?
The canonical SMILES for 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene is CCCOc1ccc(C=C2c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene?
The InChIKey is NRUMRLVLWMVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-2-11-30-18-7-3-15(4-8-18)12-21-22-13-16(24(26)27)5-9-19(22)20-10-6-17(25(28)29)14-23(20)21/h3-10,12-14H,2,11H2,1H3.
What are the key properties of 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene?
2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene has a molecular weight of 402.41 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene is sourced from PubChem (CID 4650397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).