methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate

C18H15NO6 — CID 145358422

IUPACmethyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)/C=C\c2cc(OC)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15NO6/c1-24-15-7-8-16(19(22)23)12(11-15)6-9-17(20)13-4-3-5-14(10-13)18(21)25-2/h3-11H,1-2H3/b9-6-
InChIKeyPGRYXSKBOHQOFA-TWGQIWQCSA-N
MW341.32 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate

methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate (PubChem CID 145358422) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
PubChem CID145358422
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Namemethyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)/C=C\c2cc(OC)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15NO6/c1-24-15-7-8-16(19(22)23)12(11-15)6-9-17(20)13-4-3-5-14(10-13)18(21)25-2/h3-11H,1-2H3/b9-6-
InChIKeyPGRYXSKBOHQOFA-TWGQIWQCSA-N
XLogP3.29
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.29
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

1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 47845357
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate?
The IUPAC name of methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate (CID 145358422) is methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate is COC(=O)c1cccc(C(=O)/C=C\c2cc(OC)ccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate?
The InChIKey is PGRYXSKBOHQOFA-TWGQIWQCSA-N. The full InChI is InChI=1S/C18H15NO6/c1-24-15-7-8-16(19(22)23)12(11-15)6-9-17(20)13-4-3-5-14(10-13)18(21)25-2/h3-11H,1-2H3/b9-6-.
What are the key properties of methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate?
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate has a molecular weight of 341.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate is sourced from PubChem (CID 145358422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).