3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

C16H12N2O7 — CID 4650509

IUPAC3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12N2O7/c1-25-15-9-10(8-13(16(15)20)18(23)24)2-7-14(19)11-3-5-12(6-4-11)17(21)22/h2-9,20H,1H3
InChIKeyOVCDRXOFSMFMDU-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.11
Rot. Bonds6

About 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 4650509) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID4650509
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12N2O7/c1-25-15-9-10(8-13(16(15)20)18(23)24)2-7-14(19)11-3-5-12(6-4-11)17(21)22/h2-9,20H,1H3
InChIKeyOVCDRXOFSMFMDU-UHFFFAOYSA-N
XLogP3.11
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474526
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 4650509) is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is OVCDRXOFSMFMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-25-15-9-10(8-13(16(15)20)18(23)24)2-7-14(19)11-3-5-12(6-4-11)17(21)22/h2-9,20H,1H3.
What are the key properties of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 344.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4650509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).