1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone

C24H27NO8 — CID 160898664

IUPAC1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC.C=CCOc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C12H13NO5.C12H14O3/c1-4-5-18-12-7-10(13(15)16)9(8(2)14)6-11(12)17-3;1-4-7-15-11-6-5-10(9(2)13)8-12(11)14-3/h4,6-7H,1,5H2,2-3H3;4-6,8H,1,7H2,2-3H3
InChIKeySPFFFARNDHPWPW-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.83
Rot. Bonds11

About 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone

1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone (PubChem CID 160898664) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
PubChem CID160898664
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC.C=CCOc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C12H13NO5.C12H14O3/c1-4-5-18-12-7-10(13(15)16)9(8(2)14)6-11(12)17-3;1-4-7-15-11-6-5-10(9(2)13)8-12(11)14-3/h4,6-7H,1,5H2,2-3H3;4-6,8H,1,7H2,2-3H3
InChIKeySPFFFARNDHPWPW-UHFFFAOYSA-N
XLogP4.83
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
CID 67588721
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
3-methoxy-N-(4-methyl-3-nitrophenyl)-4-prop-2-enoxybenzamide
CID 32689206
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 59523504
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone?
The IUPAC name of 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone (CID 160898664) is 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone.
What is the SMILES notation for 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone?
The canonical SMILES for 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone is C=CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC.C=CCOc1ccc(C(C)=O)cc1OC.
What is the InChIKey of 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone?
The InChIKey is SPFFFARNDHPWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5.C12H14O3/c1-4-5-18-12-7-10(13(15)16)9(8(2)14)6-11(12)17-3;1-4-7-15-11-6-5-10(9(2)13)8-12(11)14-3/h4,6-7H,1,5H2,2-3H3;4-6,8H,1,7H2,2-3H3.
What are the key properties of 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone?
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone has a molecular weight of 457.48 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone is sourced from PubChem (CID 160898664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).