[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C23H19NO6 — CID 8516992

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C23H19NO6/c1-15-3-6-19(13-21(15)24(27)28)22(25)14-30-23(26)10-5-16-4-7-18-12-20(29-2)9-8-17(18)11-16/h3-13H,14H2,1-2H3/b10-5+
InChIKeyFXUQRNFZGMNYGG-BJMVGYQFSA-N
MW405.41 g/mol
LogP4.50
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 8516992) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID8516992
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C23H19NO6/c1-15-3-6-19(13-21(15)24(27)28)22(25)14-30-23(26)10-5-16-4-7-18-12-20(29-2)9-8-17(18)11-16/h3-13H,14H2,1-2H3/b10-5+
InChIKeyFXUQRNFZGMNYGG-BJMVGYQFSA-N
XLogP4.50
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712503
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186841
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740298
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861093
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 8516992) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is FXUQRNFZGMNYGG-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H19NO6/c1-15-3-6-19(13-21(15)24(27)28)22(25)14-30-23(26)10-5-16-4-7-18-12-20(29-2)9-8-17(18)11-16/h3-13H,14H2,1-2H3/b10-5+.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 405.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 8516992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).