(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one

C20H15NO3 — CID 46867974

IUPAC(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H15NO3/c1-14(12-15-6-10-19(11-7-15)21(23)24)20(22)18-9-8-16-4-2-3-5-17(16)13-18/h2-13H,1H3/b14-12+
InChIKeyRCNXVOKCVCUKFB-WYMLVPIESA-N
MW317.34 g/mol
LogP5.03
Rot. Bonds4

About (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one

(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 46867974) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID46867974
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H15NO3/c1-14(12-15-6-10-19(11-7-15)21(23)24)20(22)18-9-8-16-4-2-3-5-17(16)13-18/h2-13H,1H3/b14-12+
InChIKeyRCNXVOKCVCUKFB-WYMLVPIESA-N
XLogP5.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.34
LogP ≤ 55.03
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

(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
2,3-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100524
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
N-(1-naphthalen-2-ylethylideneamino)-2-(4-nitrophenyl)acetamide
CID 5201296
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
2-[(E)-1-nitroprop-1-en-2-yl]naphthalene
CID 25033772
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
CID 3130557
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one (CID 46867974) is (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one is C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is RCNXVOKCVCUKFB-WYMLVPIESA-N. The full InChI is InChI=1S/C20H15NO3/c1-14(12-15-6-10-19(11-7-15)21(23)24)20(22)18-9-8-16-4-2-3-5-17(16)13-18/h2-13H,1H3/b14-12+.
What are the key properties of (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 317.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 46867974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).