1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione

C28H27NO8 — CID 175924458

IUPAC1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
SMILESCOc1cc(CCC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C28H27NO8/c1-36-27-16-19(7-13-25(27)32)5-11-23(30)22(15-18-3-9-21(10-4-18)29(34)35)24(31)12-6-20-8-14-26(33)28(17-20)37-2/h3-4,7-10,13-17,32-33H,5-6,11-12H2,1-2H3
InChIKeyNWFQOLWTXIPDCP-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.81
Rot. Bonds12

About 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione

1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione (PubChem CID 175924458) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione.

Molecular Properties

Compound Name1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
PubChem CID175924458
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
SMILESCOc1cc(CCC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C28H27NO8/c1-36-27-16-19(7-13-25(27)32)5-11-23(30)22(15-18-3-9-21(10-4-18)29(34)35)24(31)12-6-20-8-14-26(33)28(17-20)37-2/h3-4,7-10,13-17,32-33H,5-6,11-12H2,1-2H3
InChIKeyNWFQOLWTXIPDCP-UHFFFAOYSA-N
XLogP4.81
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

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(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
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ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione?
The IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione (CID 175924458) is 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione.
What is the SMILES notation for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione?
The canonical SMILES for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione is COc1cc(CCC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione?
The InChIKey is NWFQOLWTXIPDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8/c1-36-27-16-19(7-13-25(27)32)5-11-23(30)22(15-18-3-9-21(10-4-18)29(34)35)24(31)12-6-20-8-14-26(33)28(17-20)37-2/h3-4,7-10,13-17,32-33H,5-6,11-12H2,1-2H3.
What are the key properties of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione?
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione has a molecular weight of 505.52 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione is sourced from PubChem (CID 175924458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).