(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate

C28H27NO6 — CID 139664958

IUPAC(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate
SMILESCC1=C(C)C(=O)C(C(CCCC=CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C28H27NO6/c1-18-19(2)28(32)26(20(3)27(18)31)24(21-10-6-4-7-11-21)12-8-5-9-13-25(30)35-23-16-14-22(15-17-23)29(33)34/h4,6-7,9-11,13-17,24H,5,8,12H2,1-3H3
InChIKeyKSPUXBNTTQPZKR-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.82
Rot. Bonds9

About (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate

(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate (PubChem CID 139664958) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate
PubChem CID139664958
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate
SMILESCC1=C(C)C(=O)C(C(CCCC=CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C28H27NO6/c1-18-19(2)28(32)26(20(3)27(18)31)24(21-10-6-4-7-11-21)12-8-5-9-13-25(30)35-23-16-14-22(15-17-23)29(33)34/h4,6-7,9-11,13-17,24H,5,8,12H2,1-3H3
InChIKeyKSPUXBNTTQPZKR-UHFFFAOYSA-N
XLogP5.82
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate?
The IUPAC name of (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate (CID 139664958) is (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate.
What is the SMILES notation for (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate?
The canonical SMILES for (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate is CC1=C(C)C(=O)C(C(CCCC=CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)=C(C)C1=O.
What is the InChIKey of (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate?
The InChIKey is KSPUXBNTTQPZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-18-19(2)28(32)26(20(3)27(18)31)24(21-10-6-4-7-11-21)12-8-5-9-13-25(30)35-23-16-14-22(15-17-23)29(33)34/h4,6-7,9-11,13-17,24H,5,8,12H2,1-3H3.
What are the key properties of (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate?
(4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate has a molecular weight of 473.53 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enoate is sourced from PubChem (CID 139664958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).