(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C20H15NO3 — CID 23629010

IUPAC(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C20H15NO3/c1-14-2-6-17-13-18(8-7-16(17)12-14)20(22)11-5-15-3-9-19(10-4-15)21(23)24/h2-13H,1H3/b11-5+
InChIKeyPZHSWVGNDNKDRA-VZUCSPMQSA-N
MW317.34 g/mol
LogP4.95
Rot. Bonds4

About (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 23629010) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID23629010
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C20H15NO3/c1-14-2-6-17-13-18(8-7-16(17)12-14)20(22)11-5-15-3-9-19(10-4-15)21(23)24/h2-13H,1H3/b11-5+
InChIKeyPZHSWVGNDNKDRA-VZUCSPMQSA-N
XLogP4.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 71873609
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 23629010) is (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is Cc1ccc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2c1.
What is the InChIKey of (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is PZHSWVGNDNKDRA-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H15NO3/c1-14-2-6-17-13-18(8-7-16(17)12-14)20(22)11-5-15-3-9-19(10-4-15)21(23)24/h2-13H,1H3/b11-5+.
What are the key properties of (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 317.34 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 23629010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).