(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one

C31H26N2O7 — CID 6199167

IUPAC(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one
SMILESCc1ccc(-c2ccc(/C=C3\CC(C)C/C(=C\c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H26N2O7/c1-18-4-8-25(27(14-18)32(35)36)29-10-6-23(39-29)16-21-12-20(3)13-22(31(21)34)17-24-7-11-30(40-24)26-9-5-19(2)15-28(26)33(37)38/h4-11,14-17,20H,12-13H2,1-3H3/b21-16+,22-17+
InChIKeyZIWBQMQEAWKNHX-LPFJTETCSA-N
MW538.56 g/mol
LogP8.11
Rot. Bonds6

About (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one

(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one (PubChem CID 6199167) has the molecular formula C31H26N2O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one
PubChem CID6199167
Molecular FormulaC31H26N2O7
Molecular Weight538.56 g/mol
Exact Mass538.17
IUPAC Name(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one
SMILESCc1ccc(-c2ccc(/C=C3\CC(C)C/C(=C\c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C31H26N2O7/c1-18-4-8-25(27(14-18)32(35)36)29-10-6-23(39-29)16-21-12-20(3)13-22(31(21)34)17-24-7-11-30(40-24)26-9-5-19(2)15-28(26)33(37)38/h4-11,14-17,20H,12-13H2,1-3H3/b21-16+,22-17+
InChIKeyZIWBQMQEAWKNHX-LPFJTETCSA-N
XLogP8.11
TPSA129.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126347256
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124837079
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
(5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136498
(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885724
5-(4-methyl-2-nitrophenyl)furan-2-carbonitrile
CID 947560
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one (CID 6199167) is (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one is Cc1ccc(-c2ccc(/C=C3\CC(C)C/C(=C\c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)C3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
The InChIKey is ZIWBQMQEAWKNHX-LPFJTETCSA-N. The full InChI is InChI=1S/C31H26N2O7/c1-18-4-8-25(27(14-18)32(35)36)29-10-6-23(39-29)16-21-12-20(3)13-22(31(21)34)17-24-7-11-30(40-24)26-9-5-19(2)15-28(26)33(37)38/h4-11,14-17,20H,12-13H2,1-3H3/b21-16+,22-17+.
What are the key properties of (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one?
(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one has a molecular weight of 538.56 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 6199167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).