(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate

C20H17NO5 — CID 8910672

IUPAC(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2c1CCCC2=O
InChIInChI=1S/C20H17NO5/c1-13-8-10-18(20-16(13)6-3-7-17(20)22)26-19(23)11-9-14-4-2-5-15(12-14)21(24)25/h2,4-5,8-12H,3,6-7H2,1H3/b11-9+
InChIKeyOMFZZURJQMFKHQ-PKNBQFBNSA-N
MW351.36 g/mol
LogP4.04
Rot. Bonds4

About (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate

(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 8910672) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID8910672
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2c1CCCC2=O
InChIInChI=1S/C20H17NO5/c1-13-8-10-18(20-16(13)6-3-7-17(20)22)26-19(23)11-9-14-4-2-5-15(12-14)21(24)25/h2,4-5,8-12H,3,6-7H2,1H3/b11-9+
InChIKeyOMFZZURJQMFKHQ-PKNBQFBNSA-N
XLogP4.04
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
CID 4285368
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320

Frequently Asked Questions

What is the IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate (CID 8910672) is (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2c1CCCC2=O.
What is the InChIKey of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is OMFZZURJQMFKHQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13-8-10-18(20-16(13)6-3-7-17(20)22)26-19(23)11-9-14-4-2-5-15(12-14)21(24)25/h2,4-5,8-12H,3,6-7H2,1H3/b11-9+.
What are the key properties of (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 351.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8910672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).